(4E,7aR)-1-[(2S,3R)-6-methoxy-3,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3R,5R)-3-methoxy-5-methyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene

C31H52O2 — CID 58446710

IUPAC(4E,7aR)-1-[(2S,3R)-6-methoxy-3,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3R,5R)-3-methoxy-5-methyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESC=C1[C@H](C)C/C(=C/C=C2\CCC[C@@]3(C)C2CCC3[C@@H](C)[C@H](C)CCC(C)(C)OC)C[C@H]1OC
InChIInChI=1S/C31H52O2/c1-21(16-18-30(5,6)33-9)23(3)27-14-15-28-26(11-10-17-31(27,28)7)13-12-25-19-22(2)24(4)29(20-25)32-8/h12-13,21-23,27-29H,4,10-11,14-20H2,1-3,5-9H3/b25-12-,26-13+/t21-,22-,23+,27?,28?,29-,31-/m1/s1
InChIKeyWOPJCXUFGFNQIT-VNPVWXDESA-N
MW456.76 g/mol
LogP8.53
Rot. Bonds8

About (4E,7aR)-1-[(2S,3R)-6-methoxy-3,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3R,5R)-3-methoxy-5-methyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene

(4E,7aR)-1-[(2S,3R)-6-methoxy-3,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3R,5R)-3-methoxy-5-methyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene (PubChem CID 58446710) has the molecular formula C31H52O2 and a molecular weight of 456.76 g/mol. Its IUPAC name is (4E,7aR)-1-[(2S,3R)-6-methoxy-3,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3R,5R)-3-methoxy-5-methyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene.

Molecular Properties

Compound Name(4E,7aR)-1-[(2S,3R)-6-methoxy-3,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3R,5R)-3-methoxy-5-methyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
PubChem CID58446710
Molecular FormulaC31H52O2
Molecular Weight456.76 g/mol
Exact Mass456.40
IUPAC Name(4E,7aR)-1-[(2S,3R)-6-methoxy-3,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3R,5R)-3-methoxy-5-methyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESC=C1[C@H](C)C/C(=C/C=C2\CCC[C@@]3(C)C2CCC3[C@@H](C)[C@H](C)CCC(C)(C)OC)C[C@H]1OC
InChIInChI=1S/C31H52O2/c1-21(16-18-30(5,6)33-9)23(3)27-14-15-28-26(11-10-17-31(27,28)7)13-12-25-19-22(2)24(4)29(20-25)32-8/h12-13,21-23,27-29H,4,10-11,14-20H2,1-3,5-9H3/b25-12-,26-13+/t21-,22-,23+,27?,28?,29-,31-/m1/s1
InChIKeyWOPJCXUFGFNQIT-VNPVWXDESA-N
XLogP8.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4E,7aR)-1-[(2S,3R)-6-methoxy-3,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3R,5R)-3-methoxy-5-methyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene with MolForge

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Related Compounds

trans-(1R,3R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol
CID 130348592
trans-(1R,3R,5E)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2R,3R)-3,6,6-trimethylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol
CID 130348682
trans-(1R,3R)-5-[2-[(7aR)-1-[(2S,3R)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123608287
trans-(1R,3R)-5-[2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123923851
(4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 59099443
(4E)-1-(6,6-dimethylheptan-2-yl)-4-[2-(3,5-dimethyl-4-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 21337516
(4E)-4-[2-(3,5-dimethyl-4-methylidenecyclohexylidene)ethylidene]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 20751368
[(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(2-methylbutan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methoxy-2-methylidenecyclohexyl]methanol
CID 88936807
[(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 11238326
[(1S,3R)-5-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(2S)-pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 91866006
[(1R,3R)-5-[2-[(3aS,7aR)-7a-methyl-1-[(2S)-pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 91264027
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

Frequently Asked Questions

What is the IUPAC name of (4E,7aR)-1-[(2S,3R)-6-methoxy-3,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3R,5R)-3-methoxy-5-methyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene?
The IUPAC name of (4E,7aR)-1-[(2S,3R)-6-methoxy-3,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3R,5R)-3-methoxy-5-methyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene (CID 58446710) is (4E,7aR)-1-[(2S,3R)-6-methoxy-3,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3R,5R)-3-methoxy-5-methyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene.
What is the SMILES notation for (4E,7aR)-1-[(2S,3R)-6-methoxy-3,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3R,5R)-3-methoxy-5-methyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene?
The canonical SMILES for (4E,7aR)-1-[(2S,3R)-6-methoxy-3,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3R,5R)-3-methoxy-5-methyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene is C=C1[C@H](C)C/C(=C/C=C2\CCC[C@@]3(C)C2CCC3[C@@H](C)[C@H](C)CCC(C)(C)OC)C[C@H]1OC.
What is the InChIKey of (4E,7aR)-1-[(2S,3R)-6-methoxy-3,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3R,5R)-3-methoxy-5-methyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene?
The InChIKey is WOPJCXUFGFNQIT-VNPVWXDESA-N. The full InChI is InChI=1S/C31H52O2/c1-21(16-18-30(5,6)33-9)23(3)27-14-15-28-26(11-10-17-31(27,28)7)13-12-25-19-22(2)24(4)29(20-25)32-8/h12-13,21-23,27-29H,4,10-11,14-20H2,1-3,5-9H3/b25-12-,26-13+/t21-,22-,23+,27?,28?,29-,31-/m1/s1.
What are the key properties of (4E,7aR)-1-[(2S,3R)-6-methoxy-3,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3R,5R)-3-methoxy-5-methyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene?
(4E,7aR)-1-[(2S,3R)-6-methoxy-3,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3R,5R)-3-methoxy-5-methyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene has a molecular weight of 456.76 g/mol, XLogP of 8.53, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7aR)-1-[(2S,3R)-6-methoxy-3,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3R,5R)-3-methoxy-5-methyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene is sourced from PubChem (CID 58446710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).