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

C31H52O4 — CID 87981706

IUPAC(1R,2R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(4-hydroxybutyl)-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](CCCCO)[C@H]1O
InChIInChI=1S/C31H52O4/c1-21(10-8-17-30(3,4)35)26-15-16-27-23(11-9-18-31(26,27)5)13-14-24-20-28(33)25(12-6-7-19-32)29(34)22(24)2/h13-14,21,25-29,32-35H,2,6-12,15-20H2,1,3-5H3/b23-13?,24-14-/t21-,25-,26-,27?,28-,29+,31-/m1/s1
InChIKeyBCDZYLNIANLXGJ-CDZQQPBUSA-N
MW488.75 g/mol
LogP6.09
Rot. Bonds10

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

(1R,2R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(4-hydroxybutyl)-4-methylidenecyclohexane-1,3-diol (PubChem CID 87981706) has the molecular formula C31H52O4 and a molecular weight of 488.75 g/mol. Its IUPAC name is (1R,2R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(4-hydroxybutyl)-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Name(1R,2R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(4-hydroxybutyl)-4-methylidenecyclohexane-1,3-diol
PubChem CID87981706
Molecular FormulaC31H52O4
Molecular Weight488.75 g/mol
Exact Mass488.39
IUPAC Name(1R,2R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(4-hydroxybutyl)-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](CCCCO)[C@H]1O
InChIInChI=1S/C31H52O4/c1-21(10-8-17-30(3,4)35)26-15-16-27-23(11-9-18-31(26,27)5)13-14-24-20-28(33)25(12-6-7-19-32)29(34)22(24)2/h13-14,21,25-29,32-35H,2,6-12,15-20H2,1,3-5H3/b23-13?,24-14-/t21-,25-,26-,27?,28-,29+,31-/m1/s1
InChIKeyBCDZYLNIANLXGJ-CDZQQPBUSA-N
XLogP6.09
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,2R,3S)-5-[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]-2-ethyl-4-methylidenecyclohexane-1,3-diol
CID 54343824
(1R,2S,3S,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol
CID 87490920
cis-(1R,3R,5Z)-5-[(2E)-2-[(3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol
CID 147596026
(1R,2S,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-methylidene-2-[2-(triazol-2-yl)ethyl]cyclohexane-1,3-diol
CID 71764801
(1R,2R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol
CID 163880615
(1R,2S,3R,5E)-5-[(2E)-2-[1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol
CID 59067050
(1S,2S,3R,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol
CID 12020390
(1R,2S,3S,5E)-5-[(2E)-2-[1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol
CID 59067054
trans-(1R,3R)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)cyclohexane-1,3-diol
CID 10344326
5-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)cyclohexane-1,3-diol
CID 162884538
cis-(1R,2R)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)-4-methylidenecyclohexan-1-ol
CID 91156864
(2R,4Z)-4-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2-diol
CID 174910674

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(4-hydroxybutyl)-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of (1R,2R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(4-hydroxybutyl)-4-methylidenecyclohexane-1,3-diol (CID 87981706) is (1R,2R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(4-hydroxybutyl)-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for (1R,2R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(4-hydroxybutyl)-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for (1R,2R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(4-hydroxybutyl)-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](CCCCO)[C@H]1O.
What is the InChIKey of (1R,2R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(4-hydroxybutyl)-4-methylidenecyclohexane-1,3-diol?
The InChIKey is BCDZYLNIANLXGJ-CDZQQPBUSA-N. The full InChI is InChI=1S/C31H52O4/c1-21(10-8-17-30(3,4)35)26-15-16-27-23(11-9-18-31(26,27)5)13-14-24-20-28(33)25(12-6-7-19-32)29(34)22(24)2/h13-14,21,25-29,32-35H,2,6-12,15-20H2,1,3-5H3/b23-13?,24-14-/t21-,25-,26-,27?,28-,29+,31-/m1/s1.
What are the key properties of (1R,2R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(4-hydroxybutyl)-4-methylidenecyclohexane-1,3-diol?
(1R,2R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(4-hydroxybutyl)-4-methylidenecyclohexane-1,3-diol has a molecular weight of 488.75 g/mol, XLogP of 6.09, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(4-hydroxybutyl)-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 87981706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).