4,7-dimethyl-1-[(2S)-3-(4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(2-methyl-1-propan-2-yloxyprop-1-enoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

C31H54O2 — CID 123971445

IUPAC4,7-dimethyl-1-[(2S)-3-(4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(2-methyl-1-propan-2-yloxyprop-1-enoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCC(C)=C(OC(C)C)O[C@@H](CC1CCC2C(C)CCCC12)CC1CCC2C(C)CCC(C)C12
InChIInChI=1S/C31H54O2/c1-19(2)31(32-20(3)4)33-26(17-24-13-15-27-21(5)9-8-10-29(24)27)18-25-14-16-28-22(6)11-12-23(7)30(25)28/h20-30H,8-18H2,1-7H3/t21?,22?,23?,24?,25?,26-,27?,28?,29?,30?/m0/s1
InChIKeyOXTGHEIXIQGTSP-CTNPLZCBSA-N
MW458.77 g/mol
LogP9.00
Rot. Bonds8

About 4,7-dimethyl-1-[(2S)-3-(4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(2-methyl-1-propan-2-yloxyprop-1-enoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

4,7-dimethyl-1-[(2S)-3-(4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(2-methyl-1-propan-2-yloxyprop-1-enoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (PubChem CID 123971445) has the molecular formula C31H54O2 and a molecular weight of 458.77 g/mol. Its IUPAC name is 4,7-dimethyl-1-[(2S)-3-(4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(2-methyl-1-propan-2-yloxyprop-1-enoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.

Molecular Properties

Compound Name4,7-dimethyl-1-[(2S)-3-(4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(2-methyl-1-propan-2-yloxyprop-1-enoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
PubChem CID123971445
Molecular FormulaC31H54O2
Molecular Weight458.77 g/mol
Exact Mass458.41
IUPAC Name4,7-dimethyl-1-[(2S)-3-(4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(2-methyl-1-propan-2-yloxyprop-1-enoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCC(C)=C(OC(C)C)O[C@@H](CC1CCC2C(C)CCCC12)CC1CCC2C(C)CCC(C)C12
InChIInChI=1S/C31H54O2/c1-19(2)31(32-20(3)4)33-26(17-24-13-15-27-21(5)9-8-10-29(24)27)18-25-14-16-28-22(6)11-12-23(7)30(25)28/h20-30H,8-18H2,1-7H3/t21?,22?,23?,24?,25?,26-,27?,28?,29?,30?/m0/s1
InChIKeyOXTGHEIXIQGTSP-CTNPLZCBSA-N
XLogP9.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 4,7-dimethyl-1-[(2S)-3-(4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(2-methyl-1-propan-2-yloxyprop-1-enoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene with MolForge

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Related Compounds

1-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propan-2-yl acetate
CID 163807629
1,4,7-trimethyl-3-(2-methylpropyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene
CID 71440000
(1R,3aR,6aR)-1-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 12702720
cis-(1S,2R)-1-methyl-2-[(1R)-2-methylcyclopentyl]cyclopentane
CID 91373089
6-(4-ethylcyclohexyl)-1,7-dimethyl-1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene
CID 58552213
cis-(1R,2S)-1-methyl-2-[(1R,2R)-2-[(1S,2R)-2-[(1S,2S)-2-[(1R,2S)-2-methylcyclopentyl]cyclopentyl]cyclopentyl]cyclopentyl]cyclopentane;cis-(1R,2S)-1-methyl-2-[(1S,2S)-2-[(1S,2R)-2-[(1R,2R)-2-[(1R,2S)-2-methylcyclopentyl]cyclopentyl]cyclopentyl]cyclopentyl]cyclopentane
CID 157247128
(1R)-1-cyclobutyl-4-(2-methylcyclohexyl)cycloheptane
CID 163683133
1-cyclopentyl-2-(2-methylpropyl)cyclopentane
CID 57306943
2-(2,3-dimethylcyclohexyl)-1,3-dimethyl-4-(2-methylcyclohexyl)cyclohexane
CID 123855640
(1S,4aR,8aR)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 6427449
(3aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 134864690
(1R,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 59207141

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-1-[(2S)-3-(4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(2-methyl-1-propan-2-yloxyprop-1-enoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The IUPAC name of 4,7-dimethyl-1-[(2S)-3-(4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(2-methyl-1-propan-2-yloxyprop-1-enoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (CID 123971445) is 4,7-dimethyl-1-[(2S)-3-(4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(2-methyl-1-propan-2-yloxyprop-1-enoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.
What is the SMILES notation for 4,7-dimethyl-1-[(2S)-3-(4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(2-methyl-1-propan-2-yloxyprop-1-enoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The canonical SMILES for 4,7-dimethyl-1-[(2S)-3-(4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(2-methyl-1-propan-2-yloxyprop-1-enoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is CC(C)=C(OC(C)C)O[C@@H](CC1CCC2C(C)CCCC12)CC1CCC2C(C)CCC(C)C12.
What is the InChIKey of 4,7-dimethyl-1-[(2S)-3-(4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(2-methyl-1-propan-2-yloxyprop-1-enoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The InChIKey is OXTGHEIXIQGTSP-CTNPLZCBSA-N. The full InChI is InChI=1S/C31H54O2/c1-19(2)31(32-20(3)4)33-26(17-24-13-15-27-21(5)9-8-10-29(24)27)18-25-14-16-28-22(6)11-12-23(7)30(25)28/h20-30H,8-18H2,1-7H3/t21?,22?,23?,24?,25?,26-,27?,28?,29?,30?/m0/s1.
What are the key properties of 4,7-dimethyl-1-[(2S)-3-(4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(2-methyl-1-propan-2-yloxyprop-1-enoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
4,7-dimethyl-1-[(2S)-3-(4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(2-methyl-1-propan-2-yloxyprop-1-enoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene has a molecular weight of 458.77 g/mol, XLogP of 9.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-1-[(2S)-3-(4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(2-methyl-1-propan-2-yloxyprop-1-enoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is sourced from PubChem (CID 123971445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).