cis-(1R,3R,5Z)-5-[2-[(1S,7aS)-1-[(2S)-2,4-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C27H44O4 — CID 87308341

IUPACcis-(1R,3R,5Z)-5-[2-[(1S,7aS)-1-[(2S)-2,4-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@@](C)(O)CC(O)CC(C)C)C[C@@H](O)C[C@H]1O
InChIInChI=1S/C27H44O4/c1-17(2)13-22(29)16-27(5,31)25-11-10-23-19(7-6-12-26(23,25)4)8-9-20-14-21(28)15-24(30)18(20)3/h8-9,17,21-25,28-31H,3,6-7,10-16H2,1-2,4-5H3/b19-8?,20-9-/t21-,22?,23?,24-,25+,26+,27+/m1/s1
InChIKeyZMDIGTZBNFTKRP-WOLJYYIJSA-N
MW432.65 g/mol
LogP4.68
Rot. Bonds6

About cis-(1R,3R,5Z)-5-[2-[(1S,7aS)-1-[(2S)-2,4-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

cis-(1R,3R,5Z)-5-[2-[(1S,7aS)-1-[(2S)-2,4-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 87308341) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is cis-(1R,3R,5Z)-5-[2-[(1S,7aS)-1-[(2S)-2,4-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Namecis-(1R,3R,5Z)-5-[2-[(1S,7aS)-1-[(2S)-2,4-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID87308341
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Namecis-(1R,3R,5Z)-5-[2-[(1S,7aS)-1-[(2S)-2,4-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@@](C)(O)CC(O)CC(C)C)C[C@@H](O)C[C@H]1O
InChIInChI=1S/C27H44O4/c1-17(2)13-22(29)16-27(5,31)25-11-10-23-19(7-6-12-26(23,25)4)8-9-20-14-21(28)15-24(30)18(20)3/h8-9,17,21-25,28-31H,3,6-7,10-16H2,1-2,4-5H3/b19-8?,20-9-/t21-,22?,23?,24-,25+,26+,27+/m1/s1
InChIKeyZMDIGTZBNFTKRP-WOLJYYIJSA-N
XLogP4.68
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze cis-(1R,3R,5Z)-5-[2-[(1S,7aS)-1-[(2S)-2,4-dihydroxy-6-methylheptan-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-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[(2S)-2-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87308894
trans-(1R,3S,5Z)-5-[(2Z)-2-[(7aS)-1-[(2R,5R)-2,5-dihydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 177493343
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-(1,1-dihydroxyethyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 56626217
(1R,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S)-2,7-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 88995011
(2R,4S,6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,4-dihydroxy-2-methylheptanoic acid
CID 57298706
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R,5S)-6-hydroxy-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 10094239
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-fluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 88640984
(5Z)-5-[(2Z)-2-[1-[(E)-5,6-dihydroxy-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 171700328
trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-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 87086023
trans-(1S,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-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 88702313
trans-(1R,3S,5E)-5-[(2Z)-2-[1-[(E,2S)-6-hydroxy-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 10202864
cis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aR,7aS)-1-[(E,2R,5S)-6-hydroxy-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 125033113

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R,5Z)-5-[2-[(1S,7aS)-1-[(2S)-2,4-dihydroxy-6-methylheptan-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 cis-(1R,3R,5Z)-5-[2-[(1S,7aS)-1-[(2S)-2,4-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 87308341) is cis-(1R,3R,5Z)-5-[2-[(1S,7aS)-1-[(2S)-2,4-dihydroxy-6-methylheptan-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 cis-(1R,3R,5Z)-5-[2-[(1S,7aS)-1-[(2S)-2,4-dihydroxy-6-methylheptan-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 cis-(1R,3R,5Z)-5-[2-[(1S,7aS)-1-[(2S)-2,4-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@@](C)(O)CC(O)CC(C)C)C[C@@H](O)C[C@H]1O.
What is the InChIKey of cis-(1R,3R,5Z)-5-[2-[(1S,7aS)-1-[(2S)-2,4-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is ZMDIGTZBNFTKRP-WOLJYYIJSA-N. The full InChI is InChI=1S/C27H44O4/c1-17(2)13-22(29)16-27(5,31)25-11-10-23-19(7-6-12-26(23,25)4)8-9-20-14-21(28)15-24(30)18(20)3/h8-9,17,21-25,28-31H,3,6-7,10-16H2,1-2,4-5H3/b19-8?,20-9-/t21-,22?,23?,24-,25+,26+,27+/m1/s1.
What are the key properties of cis-(1R,3R,5Z)-5-[2-[(1S,7aS)-1-[(2S)-2,4-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
cis-(1R,3R,5Z)-5-[2-[(1S,7aS)-1-[(2S)-2,4-dihydroxy-6-methylheptan-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 432.65 g/mol, XLogP of 4.68, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R,5Z)-5-[2-[(1S,7aS)-1-[(2S)-2,4-dihydroxy-6-methylheptan-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 87308341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).