trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R,5R)-5-chloro-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C27H39ClO2 — CID 123356241

IUPACtrans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R,5R)-5-chloro-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C=C[C@H](Cl)C2CC2)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H39ClO2/c1-17(6-13-25(28)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(29)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,29-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/t17-,22-,23-,24?,25+,26+,27-/m1/s1
InChIKeyGAOFGMSUSAWFHX-NTTUUZONSA-N
MW431.06 g/mol
LogP6.34
Rot. Bonds5

About trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R,5R)-5-chloro-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R,5R)-5-chloro-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 123356241) has the molecular formula C27H39ClO2 and a molecular weight of 431.06 g/mol. Its IUPAC name is trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R,5R)-5-chloro-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R,5R)-5-chloro-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID123356241
Molecular FormulaC27H39ClO2
Molecular Weight431.06 g/mol
Exact Mass430.26
IUPAC Nametrans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R,5R)-5-chloro-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C=C[C@H](Cl)C2CC2)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H39ClO2/c1-17(6-13-25(28)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(29)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,29-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/t17-,22-,23-,24?,25+,26+,27-/m1/s1
InChIKeyGAOFGMSUSAWFHX-NTTUUZONSA-N
XLogP6.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.06
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R,5R)-5-chloro-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol with MolForge

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Related Compounds

trans-(1S,3R,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 66575861
trans-(1R,3S,5E)-5-[(2E)-2-[1-[(E,2R,5R)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 44593760
cis-(1S,3S,5Z)-5-[(2Z)-2-[(1R,3aR,7aR)-1-[(E,2S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 126843202
cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87339830
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 6436131
(3S)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87694004
trans-(1S,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 73013362
trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90700971
(1R,5Z)-5-[(2E)-2-[(1R)-7a-methyl-1-[(E,2R)-5-methylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 58899344
trans-(1R,3S,5Z)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;hydrate
CID 146155947
trans-(1R,3S)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;hydrate
CID 154701714
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-(trideuteriomethyl)hept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 71749293

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R,5R)-5-chloro-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R,5R)-5-chloro-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 123356241) is trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R,5R)-5-chloro-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R,5R)-5-chloro-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R,5R)-5-chloro-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C=C[C@H](Cl)C2CC2)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R,5R)-5-chloro-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is GAOFGMSUSAWFHX-NTTUUZONSA-N. The full InChI is InChI=1S/C27H39ClO2/c1-17(6-13-25(28)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(29)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,29-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/t17-,22-,23-,24?,25+,26+,27-/m1/s1.
What are the key properties of trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R,5R)-5-chloro-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R,5R)-5-chloro-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 431.06 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R,5R)-5-chloro-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 123356241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).