cis-(1R,3R)-5-[2-[(1R,7aS)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-1-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C28H44O3 — CID 87815790

IUPACcis-(1R,3R)-5-[2-[(1R,7aS)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-1-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@]3(O)[C@H](C)C=C[C@H](C)C(C)C)C[C@@H](O)C[C@H]1O
InChIInChI=1S/C28H44O3/c1-18(2)19(3)9-10-20(4)28(31)15-13-25-22(8-7-14-27(25,28)6)11-12-23-16-24(29)17-26(30)21(23)5/h9-12,18-20,24-26,29-31H,5,7-8,13-17H2,1-4,6H3/t19-,20+,24+,25?,26+,27-,28+/m0/s1
InChIKeyKKPCUEIDGSCZMQ-PITFYVHRSA-N
MW428.66 g/mol
LogP5.73
Rot. Bonds5

About cis-(1R,3R)-5-[2-[(1R,7aS)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-1-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

cis-(1R,3R)-5-[2-[(1R,7aS)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-1-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 87815790) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is cis-(1R,3R)-5-[2-[(1R,7aS)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-1-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Namecis-(1R,3R)-5-[2-[(1R,7aS)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-1-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID87815790
Molecular FormulaC28H44O3
Molecular Weight428.66 g/mol
Exact Mass428.33
IUPAC Namecis-(1R,3R)-5-[2-[(1R,7aS)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-1-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@]3(O)[C@H](C)C=C[C@H](C)C(C)C)C[C@@H](O)C[C@H]1O
InChIInChI=1S/C28H44O3/c1-18(2)19(3)9-10-20(4)28(31)15-13-25-22(8-7-14-27(25,28)6)11-12-23-16-24(29)17-26(30)21(23)5/h9-12,18-20,24-26,29-31H,5,7-8,13-17H2,1-4,6H3/t19-,20+,24+,25?,26+,27-,28+/m0/s1
InChIKeyKKPCUEIDGSCZMQ-PITFYVHRSA-N
XLogP5.73
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-(1R,3R)-5-[2-[(1R,7aS)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-1-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol with MolForge

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Related Compounds

cis-(1S,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90820058
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
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-(1-hydroxycyclopentyl)hex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 57236145
(1S,3Z)-3-[(2E)-2-[(3aS)-7a-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 155148014
(5E)-5-[(2Z)-2-[(1S,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59966631
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-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 171318196
trans-(1R,3S,5Z)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 156599249
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90256875
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 76902091
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90264446

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-5-[2-[(1R,7aS)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-1-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of cis-(1R,3R)-5-[2-[(1R,7aS)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-1-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 87815790) is cis-(1R,3R)-5-[2-[(1R,7aS)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-1-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for cis-(1R,3R)-5-[2-[(1R,7aS)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-1-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for cis-(1R,3R)-5-[2-[(1R,7aS)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-1-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@]3(O)[C@H](C)C=C[C@H](C)C(C)C)C[C@@H](O)C[C@H]1O.
What is the InChIKey of cis-(1R,3R)-5-[2-[(1R,7aS)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-1-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is KKPCUEIDGSCZMQ-PITFYVHRSA-N. The full InChI is InChI=1S/C28H44O3/c1-18(2)19(3)9-10-20(4)28(31)15-13-25-22(8-7-14-27(25,28)6)11-12-23-16-24(29)17-26(30)21(23)5/h9-12,18-20,24-26,29-31H,5,7-8,13-17H2,1-4,6H3/t19-,20+,24+,25?,26+,27-,28+/m0/s1.
What are the key properties of cis-(1R,3R)-5-[2-[(1R,7aS)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-1-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
cis-(1R,3R)-5-[2-[(1R,7aS)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-1-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 428.66 g/mol, XLogP of 5.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-5-[2-[(1R,7aS)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-1-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 87815790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).