(1S,3aS,7aS)-4-[2-(3,4-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol

C24H38O4 — CID 22791078

IUPAC(1S,3aS,7aS)-4-[2-(3,4-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol
SMILESCOc1ccc(CCC2C(O)CC[C@]3(C)[C@@H](OC(C)(C)C)CC[C@@H]23)cc1OC
InChIInChI=1S/C24H38O4/c1-23(2,3)28-22-12-10-18-17(19(25)13-14-24(18,22)4)9-7-16-8-11-20(26-5)21(15-16)27-6/h8,11,15,17-19,22,25H,7,9-10,12-14H2,1-6H3/t17?,18-,19?,22-,24-/m0/s1
InChIKeyVXZBMFUZIUKENB-WQXYNRKZSA-N
MW390.56 g/mol
LogP5.01
Rot. Bonds6

About (1S,3aS,7aS)-4-[2-(3,4-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol

(1S,3aS,7aS)-4-[2-(3,4-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol (PubChem CID 22791078) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is (1S,3aS,7aS)-4-[2-(3,4-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol.

Molecular Properties

Compound Name(1S,3aS,7aS)-4-[2-(3,4-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol
PubChem CID22791078
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name(1S,3aS,7aS)-4-[2-(3,4-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol
SMILESCOc1ccc(CCC2C(O)CC[C@]3(C)[C@@H](OC(C)(C)C)CC[C@@H]23)cc1OC
InChIInChI=1S/C24H38O4/c1-23(2,3)28-22-12-10-18-17(19(25)13-14-24(18,22)4)9-7-16-8-11-20(26-5)21(15-16)27-6/h8,11,15,17-19,22,25H,7,9-10,12-14H2,1-6H3/t17?,18-,19?,22-,24-/m0/s1
InChIKeyVXZBMFUZIUKENB-WQXYNRKZSA-N
XLogP5.01
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3aS,7aS)-4-[2-(3,4-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,7aS)-4-[2-(3,4-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol?
The IUPAC name of (1S,3aS,7aS)-4-[2-(3,4-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol (CID 22791078) is (1S,3aS,7aS)-4-[2-(3,4-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol.
What is the SMILES notation for (1S,3aS,7aS)-4-[2-(3,4-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol?
The canonical SMILES for (1S,3aS,7aS)-4-[2-(3,4-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol is COc1ccc(CCC2C(O)CC[C@]3(C)[C@@H](OC(C)(C)C)CC[C@@H]23)cc1OC.
What is the InChIKey of (1S,3aS,7aS)-4-[2-(3,4-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol?
The InChIKey is VXZBMFUZIUKENB-WQXYNRKZSA-N. The full InChI is InChI=1S/C24H38O4/c1-23(2,3)28-22-12-10-18-17(19(25)13-14-24(18,22)4)9-7-16-8-11-20(26-5)21(15-16)27-6/h8,11,15,17-19,22,25H,7,9-10,12-14H2,1-6H3/t17?,18-,19?,22-,24-/m0/s1.
What are the key properties of (1S,3aS,7aS)-4-[2-(3,4-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol?
(1S,3aS,7aS)-4-[2-(3,4-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol has a molecular weight of 390.56 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,7aS)-4-[2-(3,4-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol is sourced from PubChem (CID 22791078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).