(1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

C26H37FO3S — CID 134472077

IUPAC(1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCCC2(C)C(C(C)/C=C/C(C)(F)S(C)(=O)=O)=CC[C@@H]12
InChIInChI=1S/C26H37FO3S/c1-18-8-11-22(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/h9-10,12,14,16,19,22,24,28H,1,6-8,11,13,15,17H2,2-5H3/b16-14+,20-9+,21-10-/t19?,22-,24-,25?,26?/m0/s1
InChIKeyKOACYPYFEKJIDU-VBRTYGFCSA-N
MW448.64 g/mol
LogP6.00
Rot. Bonds5

About (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

(1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (PubChem CID 134472077) has the molecular formula C26H37FO3S and a molecular weight of 448.64 g/mol. Its IUPAC name is (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name(1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
PubChem CID134472077
Molecular FormulaC26H37FO3S
Molecular Weight448.64 g/mol
Exact Mass448.24
IUPAC Name(1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCCC2(C)C(C(C)/C=C/C(C)(F)S(C)(=O)=O)=CC[C@@H]12
InChIInChI=1S/C26H37FO3S/c1-18-8-11-22(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/h9-10,12,14,16,19,22,24,28H,1,6-8,11,13,15,17H2,2-5H3/b16-14+,20-9+,21-10-/t19?,22-,24-,25?,26?/m0/s1
InChIKeyKOACYPYFEKJIDU-VBRTYGFCSA-N
XLogP6.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The IUPAC name of (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (CID 134472077) is (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.
What is the SMILES notation for (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The canonical SMILES for (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is C=C1CC[C@H](O)C/C1=C/C=C1\CCCC2(C)C(C(C)/C=C/C(C)(F)S(C)(=O)=O)=CC[C@@H]12.
What is the InChIKey of (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The InChIKey is KOACYPYFEKJIDU-VBRTYGFCSA-N. The full InChI is InChI=1S/C26H37FO3S/c1-18-8-11-22(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/h9-10,12,14,16,19,22,24,28H,1,6-8,11,13,15,17H2,2-5H3/b16-14+,20-9+,21-10-/t19?,22-,24-,25?,26?/m0/s1.
What are the key properties of (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
(1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol has a molecular weight of 448.64 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E)-5-fluoro-5-methylsulfonylhex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 134472077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).