(1R,5Z)-5-[(2E)-2-[1-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C28H46O3 — CID 10173474

IUPAC(1R,5Z)-5-[(2E)-2-[1-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC3(C)C(CCC3[C@H](C)CC[C@@](C)(O)C(C)C)C2)C[C@@H](O)CC1O
InChIInChI=1S/C28H46O3/c1-18(2)28(6,31)14-11-19(3)25-10-9-23-15-21(12-13-27(23,25)5)7-8-22-16-24(29)17-26(30)20(22)4/h7-8,18-19,23-26,29-31H,4,9-17H2,1-3,5-6H3/b21-7+,22-8-/t19-,23?,24-,25?,26?,27?,28-/m1/s1
InChIKeySNBSUJBOYQPRTF-KNYLSUFSSA-N
MW430.67 g/mol
LogP5.95
Rot. Bonds6

About (1R,5Z)-5-[(2E)-2-[1-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

(1R,5Z)-5-[(2E)-2-[1-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 10173474) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is (1R,5Z)-5-[(2E)-2-[1-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Name(1R,5Z)-5-[(2E)-2-[1-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID10173474
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Name(1R,5Z)-5-[(2E)-2-[1-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC3(C)C(CCC3[C@H](C)CC[C@@](C)(O)C(C)C)C2)C[C@@H](O)CC1O
InChIInChI=1S/C28H46O3/c1-18(2)28(6,31)14-11-19(3)25-10-9-23-15-21(12-13-27(23,25)5)7-8-22-16-24(29)17-26(30)20(22)4/h7-8,18-19,23-26,29-31H,4,9-17H2,1-3,5-6H3/b21-7+,22-8-/t19-,23?,24-,25?,26?,27?,28-/m1/s1
InChIKeySNBSUJBOYQPRTF-KNYLSUFSSA-N
XLogP5.95
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1R,5Z)-5-[(2E)-2-[1-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol with MolForge

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Related Compounds

trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aS)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 6438748
(3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylheptane-1,2,3-triol
CID 177475275
trans-(1R,3S)-5-[2-[(1R,3aR,7aS)-1-[(2R)-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 57358782
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-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 162489847
(5Z)-5-[(2E)-2-[(1R,3aR,7aR)-1-(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 13019052
trans-(1S,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5,5-difluoro-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 6438701
(5Z)-5-[(2E)-2-[1-(5,5-difluoro-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 156963159
cis-(1R,3R)-5-[2-[(1R,7aR)-1-[(2R)-5,5-difluoro-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 57290597
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,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-hydroxy-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 58364265
deuterium monohydride;methane;trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-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 169424948
cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6,7-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 91827821

Frequently Asked Questions

What is the IUPAC name of (1R,5Z)-5-[(2E)-2-[1-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of (1R,5Z)-5-[(2E)-2-[1-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 10173474) is (1R,5Z)-5-[(2E)-2-[1-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for (1R,5Z)-5-[(2E)-2-[1-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for (1R,5Z)-5-[(2E)-2-[1-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC3(C)C(CCC3[C@H](C)CC[C@@](C)(O)C(C)C)C2)C[C@@H](O)CC1O.
What is the InChIKey of (1R,5Z)-5-[(2E)-2-[1-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is SNBSUJBOYQPRTF-KNYLSUFSSA-N. The full InChI is InChI=1S/C28H46O3/c1-18(2)28(6,31)14-11-19(3)25-10-9-23-15-21(12-13-27(23,25)5)7-8-22-16-24(29)17-26(30)20(22)4/h7-8,18-19,23-26,29-31H,4,9-17H2,1-3,5-6H3/b21-7+,22-8-/t19-,23?,24-,25?,26?,27?,28-/m1/s1.
What are the key properties of (1R,5Z)-5-[(2E)-2-[1-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
(1R,5Z)-5-[(2E)-2-[1-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 430.67 g/mol, XLogP of 5.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5Z)-5-[(2E)-2-[1-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 10173474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).