(1R,3aS,4E,7aR)-1-[(2R)-heptan-2-yl]-7a-methyl-4-[2-[(3R,5R)-3,4,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene

C28H48 — CID 59859775

IUPAC(1R,3aS,4E,7aR)-1-[(2R)-heptan-2-yl]-7a-methyl-4-[2-[(3R,5R)-3,4,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESCCCCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](C)C(C)[C@H](C)C3)CCC[C@]12C
InChIInChI=1S/C28H48/c1-7-8-9-11-20(2)26-15-16-27-25(12-10-17-28(26,27)6)14-13-24-18-21(3)23(5)22(4)19-24/h13-14,20-23,26-27H,7-12,15-19H2,1-6H3/b24-13-,25-14+/t20-,21-,22-,23?,26-,27+,28-/m1/s1
InChIKeyHHOWWDUGJXFBSS-DDRLSEBUSA-N
MW384.69 g/mol
LogP8.97
Rot. Bonds6

About (1R,3aS,4E,7aR)-1-[(2R)-heptan-2-yl]-7a-methyl-4-[2-[(3R,5R)-3,4,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene

(1R,3aS,4E,7aR)-1-[(2R)-heptan-2-yl]-7a-methyl-4-[2-[(3R,5R)-3,4,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene (PubChem CID 59859775) has the molecular formula C28H48 and a molecular weight of 384.69 g/mol. Its IUPAC name is (1R,3aS,4E,7aR)-1-[(2R)-heptan-2-yl]-7a-methyl-4-[2-[(3R,5R)-3,4,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene.

Molecular Properties

Compound Name(1R,3aS,4E,7aR)-1-[(2R)-heptan-2-yl]-7a-methyl-4-[2-[(3R,5R)-3,4,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
PubChem CID59859775
Molecular FormulaC28H48
Molecular Weight384.69 g/mol
Exact Mass384.38
IUPAC Name(1R,3aS,4E,7aR)-1-[(2R)-heptan-2-yl]-7a-methyl-4-[2-[(3R,5R)-3,4,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESCCCCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](C)C(C)[C@H](C)C3)CCC[C@]12C
InChIInChI=1S/C28H48/c1-7-8-9-11-20(2)26-15-16-27-25(12-10-17-28(26,27)6)14-13-24-18-21(3)23(5)22(4)19-24/h13-14,20-23,26-27H,7-12,15-19H2,1-6H3/b24-13-,25-14+/t20-,21-,22-,23?,26-,27+,28-/m1/s1
InChIKeyHHOWWDUGJXFBSS-DDRLSEBUSA-N
XLogP8.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.69
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1R,3aS,4E,7aR)-1-[(2R)-heptan-2-yl]-7a-methyl-4-[2-[(3R,5R)-3,4,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 88891634
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2S)-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123776289
5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,3-dimethylcyclohexan-1-ol
CID 123712759
(1R,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(2R)-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 143861520
trans-(1R,3R)-5-[2-[(7aR)-1-[(2R,6S)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 123637139
(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
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
6-[(4E)-4-[(2Z)-2-(3,4-dimethylcyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 142108749
5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 85045571
trans-(1R,3R)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 89289828
(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
(2S,5Z)-5-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol
CID 142820667

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4E,7aR)-1-[(2R)-heptan-2-yl]-7a-methyl-4-[2-[(3R,5R)-3,4,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
The IUPAC name of (1R,3aS,4E,7aR)-1-[(2R)-heptan-2-yl]-7a-methyl-4-[2-[(3R,5R)-3,4,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene (CID 59859775) is (1R,3aS,4E,7aR)-1-[(2R)-heptan-2-yl]-7a-methyl-4-[2-[(3R,5R)-3,4,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene.
What is the SMILES notation for (1R,3aS,4E,7aR)-1-[(2R)-heptan-2-yl]-7a-methyl-4-[2-[(3R,5R)-3,4,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
The canonical SMILES for (1R,3aS,4E,7aR)-1-[(2R)-heptan-2-yl]-7a-methyl-4-[2-[(3R,5R)-3,4,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene is CCCCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](C)C(C)[C@H](C)C3)CCC[C@]12C.
What is the InChIKey of (1R,3aS,4E,7aR)-1-[(2R)-heptan-2-yl]-7a-methyl-4-[2-[(3R,5R)-3,4,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
The InChIKey is HHOWWDUGJXFBSS-DDRLSEBUSA-N. The full InChI is InChI=1S/C28H48/c1-7-8-9-11-20(2)26-15-16-27-25(12-10-17-28(26,27)6)14-13-24-18-21(3)23(5)22(4)19-24/h13-14,20-23,26-27H,7-12,15-19H2,1-6H3/b24-13-,25-14+/t20-,21-,22-,23?,26-,27+,28-/m1/s1.
What are the key properties of (1R,3aS,4E,7aR)-1-[(2R)-heptan-2-yl]-7a-methyl-4-[2-[(3R,5R)-3,4,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
(1R,3aS,4E,7aR)-1-[(2R)-heptan-2-yl]-7a-methyl-4-[2-[(3R,5R)-3,4,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene has a molecular weight of 384.69 g/mol, XLogP of 8.97, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4E,7aR)-1-[(2R)-heptan-2-yl]-7a-methyl-4-[2-[(3R,5R)-3,4,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene is sourced from PubChem (CID 59859775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).