(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

C27H44O4 — CID 88995011

IUPAC(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
SMILESC=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@](C)(O)CCCC(C)CO)C[C@@H](O)CC1O
InChIInChI=1S/C27H44O4/c1-18(17-28)7-5-14-27(4,31)25-12-11-23-20(8-6-13-26(23,25)3)9-10-21-15-22(29)16-24(30)19(21)2/h9-10,18,22-25,28-31H,2,5-8,11-17H2,1,3-4H3/b20-9+,21-10-/t18?,22-,23+,24?,25+,26+,27+/m1/s1
InChIKeyRKLPKUHGXSNWHF-AWKGHTMSSA-N
MW432.65 g/mol
LogP4.68
Rot. Bonds7

About (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

(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 (PubChem CID 88995011) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88995011
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name(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
SMILESC=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@](C)(O)CCCC(C)CO)C[C@@H](O)CC1O
InChIInChI=1S/C27H44O4/c1-18(17-28)7-5-14-27(4,31)25-12-11-23-20(8-6-13-26(23,25)3)9-10-21-15-22(29)16-24(30)19(21)2/h9-10,18,22-25,28-31H,2,5-8,11-17H2,1,3-4H3/b20-9+,21-10-/t18?,22-,23+,24?,25+,26+,27+/m1/s1
InChIKeyRKLPKUHGXSNWHF-AWKGHTMSSA-N
XLogP4.68
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
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 (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 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
(6S)-6-[(1S,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,6-diol
CID 88994931
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
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
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
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
trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R,6S)-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 54053339
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91381823
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 89226433

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@](C)(O)CCCC(C)CO)C[C@@H](O)CC1O.
What is the InChIKey of (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?
The InChIKey is RKLPKUHGXSNWHF-AWKGHTMSSA-N. The full InChI is InChI=1S/C27H44O4/c1-18(17-28)7-5-14-27(4,31)25-12-11-23-20(8-6-13-26(23,25)3)9-10-21-15-22(29)16-24(30)19(21)2/h9-10,18,22-25,28-31H,2,5-8,11-17H2,1,3-4H3/b20-9+,21-10-/t18?,22-,23+,24?,25+,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 432.65 g/mol, XLogP of 4.68, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88995011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).