(1R,2R,4E,6R)-4-[(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]-6-(4-hydroxybutoxy)-1-methylcyclohexane-1,2-diol

C31H54O5 — CID 73291977

IUPAC(1R,2R,4E,6R)-4-[(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]-6-(4-hydroxybutoxy)-1-methylcyclohexane-1,2-diol
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)[C@@](C)(O)[C@H](OCCCCO)C3)CCC[C@]12C
InChIInChI=1S/C31H54O5/c1-22(10-8-16-29(2,3)34)25-14-15-26-24(11-9-17-30(25,26)4)13-12-23-20-27(33)31(5,35)28(21-23)36-19-7-6-18-32/h12-13,22,25-28,32-35H,6-11,14-21H2,1-5H3/b23-12+,24-13+/t22-,25-,26+,27-,28-,30-,31-/m1/s1
InChIKeyPDUUBXXHDWBVEW-PWGNURBJSA-N
MW506.77 g/mol
LogP5.70
Rot. Bonds11

About (1R,2R,4E,6R)-4-[(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]-6-(4-hydroxybutoxy)-1-methylcyclohexane-1,2-diol

(1R,2R,4E,6R)-4-[(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]-6-(4-hydroxybutoxy)-1-methylcyclohexane-1,2-diol (PubChem CID 73291977) has the molecular formula C31H54O5 and a molecular weight of 506.77 g/mol. Its IUPAC name is (1R,2R,4E,6R)-4-[(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]-6-(4-hydroxybutoxy)-1-methylcyclohexane-1,2-diol.

Molecular Properties

Compound Name(1R,2R,4E,6R)-4-[(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]-6-(4-hydroxybutoxy)-1-methylcyclohexane-1,2-diol
PubChem CID73291977
Molecular FormulaC31H54O5
Molecular Weight506.77 g/mol
Exact Mass506.40
IUPAC Name(1R,2R,4E,6R)-4-[(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]-6-(4-hydroxybutoxy)-1-methylcyclohexane-1,2-diol
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)[C@@](C)(O)[C@H](OCCCCO)C3)CCC[C@]12C
InChIInChI=1S/C31H54O5/c1-22(10-8-16-29(2,3)34)25-14-15-26-24(11-9-17-30(25,26)4)13-12-23-20-27(33)31(5,35)28(21-23)36-19-7-6-18-32/h12-13,22,25-28,32-35H,6-11,14-21H2,1-5H3/b23-12+,24-13+/t22-,25-,26+,27-,28-,30-,31-/m1/s1
InChIKeyPDUUBXXHDWBVEW-PWGNURBJSA-N
XLogP5.70
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.77
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,4E,6R)-4-[(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]-6-(4-hydroxybutoxy)-1-methylcyclohexane-1,2-diol with MolForge

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Related Compounds

(1R,2R,4Z,6R)-4-[(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]-6-(4-hydroxybutoxy)-1-methylcyclohexane-1,2-diol
CID 73294293
trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol
CID 91606978
trans-(1R,3Z,5R)-3-[(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]-5-(4-hydroxybutoxy)cyclohexan-1-ol
CID 73294107
trans-(1R,3R)-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-(methoxymethyl)cyclohexane-1,2,3-triol
CID 58673000
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
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(hydroxymethyl)cyclohexane-1,3-diol
CID 10717713
(3R)-5-[(2E)-2-[1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol
CID 142882347
trans-(1R,3R)-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-methylidenecyclohexane-1,3-diol
CID 126549796
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 59035946
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4E,6R)-4-[(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]-6-(4-hydroxybutoxy)-1-methylcyclohexane-1,2-diol?
The IUPAC name of (1R,2R,4E,6R)-4-[(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]-6-(4-hydroxybutoxy)-1-methylcyclohexane-1,2-diol (CID 73291977) is (1R,2R,4E,6R)-4-[(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]-6-(4-hydroxybutoxy)-1-methylcyclohexane-1,2-diol.
What is the SMILES notation for (1R,2R,4E,6R)-4-[(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]-6-(4-hydroxybutoxy)-1-methylcyclohexane-1,2-diol?
The canonical SMILES for (1R,2R,4E,6R)-4-[(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]-6-(4-hydroxybutoxy)-1-methylcyclohexane-1,2-diol is C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)[C@@](C)(O)[C@H](OCCCCO)C3)CCC[C@]12C.
What is the InChIKey of (1R,2R,4E,6R)-4-[(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]-6-(4-hydroxybutoxy)-1-methylcyclohexane-1,2-diol?
The InChIKey is PDUUBXXHDWBVEW-PWGNURBJSA-N. The full InChI is InChI=1S/C31H54O5/c1-22(10-8-16-29(2,3)34)25-14-15-26-24(11-9-17-30(25,26)4)13-12-23-20-27(33)31(5,35)28(21-23)36-19-7-6-18-32/h12-13,22,25-28,32-35H,6-11,14-21H2,1-5H3/b23-12+,24-13+/t22-,25-,26+,27-,28-,30-,31-/m1/s1.
What are the key properties of (1R,2R,4E,6R)-4-[(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]-6-(4-hydroxybutoxy)-1-methylcyclohexane-1,2-diol?
(1R,2R,4E,6R)-4-[(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]-6-(4-hydroxybutoxy)-1-methylcyclohexane-1,2-diol has a molecular weight of 506.77 g/mol, XLogP of 5.70, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4E,6R)-4-[(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]-6-(4-hydroxybutoxy)-1-methylcyclohexane-1,2-diol is sourced from PubChem (CID 73291977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).