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

C28H46O — CID 57334113

IUPAC(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-methoxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESC=C1CC[C@H](OC)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIInChI=1S/C28H46O/c1-20(2)9-7-10-22(4)26-16-17-27-23(11-8-18-28(26,27)5)13-14-24-19-25(29-6)15-12-21(24)3/h13-14,20,22,25-27H,3,7-12,15-19H2,1-2,4-6H3/b23-13+,24-14-/t22-,25+,26-,27+,28-/m1/s1
InChIKeyURIJSEIPUOYEFF-YELRADRNSA-N
MW398.68 g/mol
LogP8.27
Rot. Bonds7

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

(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-methoxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene (PubChem CID 57334113) has the molecular formula C28H46O and a molecular weight of 398.68 g/mol. Its IUPAC name is (1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-methoxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene.

Molecular Properties

Compound Name(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-methoxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene
PubChem CID57334113
Molecular FormulaC28H46O
Molecular Weight398.68 g/mol
Exact Mass398.35
IUPAC Name(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-methoxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESC=C1CC[C@H](OC)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIInChI=1S/C28H46O/c1-20(2)9-7-10-22(4)26-16-17-27-23(11-8-18-28(26,27)5)13-14-24-19-25(29-6)15-12-21(24)3/h13-14,20,22,25-27H,3,7-12,15-19H2,1-2,4-6H3/b23-13+,24-14-/t22-,25+,26-,27+,28-/m1/s1
InChIKeyURIJSEIPUOYEFF-YELRADRNSA-N
XLogP8.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.68
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Launch Full Analysis

Related Compounds

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Npc67059
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Pharmakon1600-01500276
CID 5702050
3-[2-[(3aS,7aR)-1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 129010310
(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 5751
Npc178317
CID 5315257
(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 11003810

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-methoxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene?
The IUPAC name of (1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-methoxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene (CID 57334113) is (1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-methoxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene.
What is the SMILES notation for (1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-methoxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene?
The canonical SMILES for (1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-methoxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene is C=C1CC[C@H](OC)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12.
What is the InChIKey of (1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-methoxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene?
The InChIKey is URIJSEIPUOYEFF-YELRADRNSA-N. The full InChI is InChI=1S/C28H46O/c1-20(2)9-7-10-22(4)26-16-17-27-23(11-8-18-28(26,27)5)13-14-24-19-25(29-6)15-12-21(24)3/h13-14,20,22,25-27H,3,7-12,15-19H2,1-2,4-6H3/b23-13+,24-14-/t22-,25+,26-,27+,28-/m1/s1.
What are the key properties of (1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-methoxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene?
(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-methoxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene has a molecular weight of 398.68 g/mol, XLogP of 8.27, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-methoxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene is sourced from PubChem (CID 57334113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).