(3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-5-methyl-5-methylsulfonylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-4-(1-methylsulfonylcyclopropyl)but-3-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5,5-difluoro-5-methylsulfonylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;methane

C106H159F3O12S4 — CID 159157695

IUPAC(3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-5-methyl-5-methylsulfonylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-4-(1-methylsulfonylcyclopropyl)but-3-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5,5-difluoro-5-methylsulfonylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;methane
SMILESC.C=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C(C(C)/C=C/C3(S(C)(=O)=O)CC3)=CCC12.C=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C1CCC2C(C)/C=C/C(C)(C)S(C)(=O)=O.C=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C1CCC2C(C)/C=C/C(C)(F)S(C)(=O)=O.C=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C1CCC2C(C)/C=C/C(F)(F)S(C)(=O)=O
InChIInChI=1S/C27H38O3S.C27H42O3S.C26H39FO3S.C25H36F2O3S.CH4/c1-19-7-10-23(28)18-22(19)9-8-21-6-5-14-26(3)24(11-12-25(21)26)20(2)13-15-27(16-17-27)31(4,29)30;1-19-9-12-23(28)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-26(3,4)31(6,29)30;1-18-8-11-22(28)17-21(18)10-9-20-7-6-15-25(3)23(12-13-24(20)25)19(2)14-16-26(4,27)31(5,29)30;1-17-7-10-21(28)16-20(17)9-8-19-6-5-14-24(3)22(11-12-23(19)24)18(2)13-15-25(26,27)31(4,29)30;/h8-9,11,13,15,20,23,25,28H,1,5-7,10,12,14,16-18H2,2-4H3;10-11,15,17,20,23-25,28H,1,7-9,12-14,16,18H2,2-6H3;9-10,14,16,19,22-24,28H,1,6-8,11-13,15,17H2,2-5H3;8-9,13,15,18,21-23,28H,1,5-7,10-12,14,16H2,2-4H3;1H4/b15-13+,21-8+,22-9-;17-15+,21-10+,22-11-;16-14+,20-9+,21-10-;15-13+,19-8+,20-9-;
InChIKeyKKCDVCDCPDAUGN-NIOYFRBOSA-N
MW1810.69 g/mol
LogP24.72
Rot. Bonds20

About (3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-5-methyl-5-methylsulfonylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-4-(1-methylsulfonylcyclopropyl)but-3-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5,5-difluoro-5-methylsulfonylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;methane

(3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-5-methyl-5-methylsulfonylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-4-(1-methylsulfonylcyclopropyl)but-3-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5,5-difluoro-5-methylsulfonylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;methane (PubChem CID 159157695) has the molecular formula C106H159F3O12S4 and a molecular weight of 1810.69 g/mol. Its IUPAC name is (3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-5-methyl-5-methylsulfonylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-4-(1-methylsulfonylcyclopropyl)but-3-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5,5-difluoro-5-methylsulfonylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;methane.

Molecular Properties

Compound Name(3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-5-methyl-5-methylsulfonylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-4-(1-methylsulfonylcyclopropyl)but-3-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5,5-difluoro-5-methylsulfonylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;methane
PubChem CID159157695
Molecular FormulaC106H159F3O12S4
Molecular Weight1810.69 g/mol
Exact Mass1809.07
IUPAC Name(3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-5-methyl-5-methylsulfonylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-4-(1-methylsulfonylcyclopropyl)but-3-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5,5-difluoro-5-methylsulfonylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;methane
SMILESC.C=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C(C(C)/C=C/C3(S(C)(=O)=O)CC3)=CCC12.C=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C1CCC2C(C)/C=C/C(C)(C)S(C)(=O)=O.C=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C1CCC2C(C)/C=C/C(C)(F)S(C)(=O)=O.C=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C1CCC2C(C)/C=C/C(F)(F)S(C)(=O)=O
InChIInChI=1S/C27H38O3S.C27H42O3S.C26H39FO3S.C25H36F2O3S.CH4/c1-19-7-10-23(28)18-22(19)9-8-21-6-5-14-26(3)24(11-12-25(21)26)20(2)13-15-27(16-17-27)31(4,29)30;1-19-9-12-23(28)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-26(3,4)31(6,29)30;1-18-8-11-22(28)17-21(18)10-9-20-7-6-15-25(3)23(12-13-24(20)25)19(2)14-16-26(4,27)31(5,29)30;1-17-7-10-21(28)16-20(17)9-8-19-6-5-14-24(3)22(11-12-23(19)24)18(2)13-15-25(26,27)31(4,29)30;/h8-9,11,13,15,20,23,25,28H,1,5-7,10,12,14,16-18H2,2-4H3;10-11,15,17,20,23-25,28H,1,7-9,12-14,16,18H2,2-6H3;9-10,14,16,19,22-24,28H,1,6-8,11-13,15,17H2,2-5H3;8-9,13,15,18,21-23,28H,1,5-7,10-12,14,16H2,2-4H3;1H4/b15-13+,21-8+,22-9-;17-15+,21-10+,22-11-;16-14+,20-9+,21-10-;15-13+,19-8+,20-9-;
InChIKeyKKCDVCDCPDAUGN-NIOYFRBOSA-N
XLogP24.72
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001810.69
LogP ≤ 524.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-5-methyl-5-methylsulfonylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-4-(1-methylsulfonylcyclopropyl)but-3-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5,5-difluoro-5-methylsulfonylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;methane with MolForge

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Launch Full Analysis

Related Compounds

(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(E)-4-(1-methylsulfonylcyclopropyl)but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-1-[(E,2S)-5,5-difluoro-5-methylsulfonylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-1-[(E,2S,5S)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;methane
CID 162118232
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-4-(1-tert-butylsulfonylcyclopropyl)but-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 53330523
(1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluorohex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 53330522
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-methylhex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 53330355
(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-1-[(E,5R)-5-tert-butylsulfonyl-5-fluorohex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 131966547
(3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5-methylhex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 53330175
(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-1-[(E,2R)-4-(1-tert-butylsulfonylcyclopropyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 53330691
(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5R)-5-tert-butylsulfonylhex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 53330521
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-5-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 6443813
(E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-ene-2,3-diol
CID 5314030
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-(5,5-difluoro-5-methylsulfonylpentan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 134472057
(E,3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-4-ene-2,3-diol
CID 5283699

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-5-methyl-5-methylsulfonylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-4-(1-methylsulfonylcyclopropyl)but-3-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5,5-difluoro-5-methylsulfonylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;methane?
The IUPAC name of (3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-5-methyl-5-methylsulfonylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-4-(1-methylsulfonylcyclopropyl)but-3-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5,5-difluoro-5-methylsulfonylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;methane (CID 159157695) is (3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-5-methyl-5-methylsulfonylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-4-(1-methylsulfonylcyclopropyl)but-3-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5,5-difluoro-5-methylsulfonylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;methane.
What is the SMILES notation for (3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-5-methyl-5-methylsulfonylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-4-(1-methylsulfonylcyclopropyl)but-3-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5,5-difluoro-5-methylsulfonylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;methane?
The canonical SMILES for (3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-5-methyl-5-methylsulfonylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-4-(1-methylsulfonylcyclopropyl)but-3-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5,5-difluoro-5-methylsulfonylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;methane is C.C=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C(C(C)/C=C/C3(S(C)(=O)=O)CC3)=CCC12.C=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C1CCC2C(C)/C=C/C(C)(C)S(C)(=O)=O.C=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C1CCC2C(C)/C=C/C(C)(F)S(C)(=O)=O.C=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C1CCC2C(C)/C=C/C(F)(F)S(C)(=O)=O.
What is the InChIKey of (3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-5-methyl-5-methylsulfonylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-4-(1-methylsulfonylcyclopropyl)but-3-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5,5-difluoro-5-methylsulfonylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;methane?
The InChIKey is KKCDVCDCPDAUGN-NIOYFRBOSA-N. The full InChI is InChI=1S/C27H38O3S.C27H42O3S.C26H39FO3S.C25H36F2O3S.CH4/c1-19-7-10-23(28)18-22(19)9-8-21-6-5-14-26(3)24(11-12-25(21)26)20(2)13-15-27(16-17-27)31(4,29)30;1-19-9-12-23(28)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-26(3,4)31(6,29)30;1-18-8-11-22(28)17-21(18)10-9-20-7-6-15-25(3)23(12-13-24(20)25)19(2)14-16-26(4,27)31(5,29)30;1-17-7-10-21(28)16-20(17)9-8-19-6-5-14-24(3)22(11-12-23(19)24)18(2)13-15-25(26,27)31(4,29)30;/h8-9,11,13,15,20,23,25,28H,1,5-7,10,12,14,16-18H2,2-4H3;10-11,15,17,20,23-25,28H,1,7-9,12-14,16,18H2,2-6H3;9-10,14,16,19,22-24,28H,1,6-8,11-13,15,17H2,2-5H3;8-9,13,15,18,21-23,28H,1,5-7,10-12,14,16H2,2-4H3;1H4/b15-13+,21-8+,22-9-;17-15+,21-10+,22-11-;16-14+,20-9+,21-10-;15-13+,19-8+,20-9-;.
What are the key properties of (3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-5-methyl-5-methylsulfonylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-4-(1-methylsulfonylcyclopropyl)but-3-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5,5-difluoro-5-methylsulfonylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;methane?
(3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-5-methyl-5-methylsulfonylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-4-(1-methylsulfonylcyclopropyl)but-3-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5,5-difluoro-5-methylsulfonylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;methane has a molecular weight of 1810.69 g/mol, XLogP of 24.72, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-5-methyl-5-methylsulfonylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-4-(1-methylsulfonylcyclopropyl)but-3-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5,5-difluoro-5-methylsulfonylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3Z)-3-[(2E)-2-[1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;methane is sourced from PubChem (CID 159157695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).