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

C27H44 — CID 24779628

IUPAC(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESC=C1CCCC/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIInChI=1S/C27H44/c1-20(2)10-8-12-22(4)25-17-18-26-24(14-9-19-27(25,26)5)16-15-23-13-7-6-11-21(23)3/h15-16,20,22,25-26H,3,6-14,17-19H2,1-2,4-5H3/b23-15-,24-16+/t22-,25-,26+,27-/m1/s1
InChIKeyFXKMDILIEQILCA-VDVRBEGSSA-N
MW368.65 g/mol
LogP8.65
Rot. Bonds6

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

(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene (PubChem CID 24779628) has the molecular formula C27H44 and a molecular weight of 368.65 g/mol. Its IUPAC name is (1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene.

Molecular Properties

Compound Name(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
PubChem CID24779628
Molecular FormulaC27H44
Molecular Weight368.65 g/mol
Exact Mass368.34
IUPAC Name(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESC=C1CCCC/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIInChI=1S/C27H44/c1-20(2)10-8-12-22(4)25-17-18-26-24(14-9-19-27(25,26)5)16-15-23-13-7-6-11-21(23)3/h15-16,20,22,25-26H,3,6-14,17-19H2,1-2,4-5H3/b23-15-,24-16+/t22-,25-,26+,27-/m1/s1
InChIKeyFXKMDILIEQILCA-VDVRBEGSSA-N
XLogP8.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

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Related Compounds

(1R,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;molecular hydrogen
CID 153373254
(6R)-6-[(4E,7aR)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]heptan-2-ol
CID 143290297
(1S,3Z)-3-[(2E)-2-[(7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 88558217
(3Z)-3-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 5363362
5-[7a-methyl-4-[2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoic acid
CID 123692044
cis-(1S,2R,4Z)-4-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2-diol
CID 5283725
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;hydrate
CID 140979132
calcium;(1S,3Z)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;hydride
CID 173100505
(4E)-4-[(2E)-2-(5-ethoxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 122600419
3-[2-[(7aR)-7a-methyl-1-[7,7,7-trideuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 146156579
trans-(1R,3S)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 135391135
trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 11668478

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
The IUPAC name of (1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene (CID 24779628) is (1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene.
What is the SMILES notation for (1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
The canonical SMILES for (1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene is C=C1CCCC/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)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
The InChIKey is FXKMDILIEQILCA-VDVRBEGSSA-N. The full InChI is InChI=1S/C27H44/c1-20(2)10-8-12-22(4)25-17-18-26-24(14-9-19-27(25,26)5)16-15-23-13-7-6-11-21(23)3/h15-16,20,22,25-26H,3,6-14,17-19H2,1-2,4-5H3/b23-15-,24-16+/t22-,25-,26+,27-/m1/s1.
What are the key properties of (1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene has a molecular weight of 368.65 g/mol, XLogP of 8.65, 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)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene is sourced from PubChem (CID 24779628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).