(1S,7aS)-4-[2-(3,5-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one

C24H34O4 — CID 22801028

IUPAC(1S,7aS)-4-[2-(3,5-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCOc1cc(CCC2=C3CC[C@H](OC(C)(C)C)[C@@]3(C)CCC2=O)cc(OC)c1
InChIInChI=1S/C24H34O4/c1-23(2,3)28-22-10-9-20-19(21(25)11-12-24(20,22)4)8-7-16-13-17(26-5)15-18(14-16)27-6/h13-15,22H,7-12H2,1-6H3/t22-,24-/m0/s1
InChIKeyXFALPJHSVXYZEQ-UPVQGACJSA-N
MW386.53 g/mol
LogP5.28
Rot. Bonds6

About (1S,7aS)-4-[2-(3,5-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one

(1S,7aS)-4-[2-(3,5-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 22801028) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is (1S,7aS)-4-[2-(3,5-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,7aS)-4-[2-(3,5-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID22801028
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name(1S,7aS)-4-[2-(3,5-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCOc1cc(CCC2=C3CC[C@H](OC(C)(C)C)[C@@]3(C)CCC2=O)cc(OC)c1
InChIInChI=1S/C24H34O4/c1-23(2,3)28-22-10-9-20-19(21(25)11-12-24(20,22)4)8-7-16-13-17(26-5)15-18(14-16)27-6/h13-15,22H,7-12H2,1-6H3/t22-,24-/m0/s1
InChIKeyXFALPJHSVXYZEQ-UPVQGACJSA-N
XLogP5.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1S,7aS)-4-[2-(3,5-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1S,7aS)-4-[2-(3,5-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one (CID 22801028) is (1S,7aS)-4-[2-(3,5-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1S,7aS)-4-[2-(3,5-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1S,7aS)-4-[2-(3,5-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one is COc1cc(CCC2=C3CC[C@H](OC(C)(C)C)[C@@]3(C)CCC2=O)cc(OC)c1.
What is the InChIKey of (1S,7aS)-4-[2-(3,5-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is XFALPJHSVXYZEQ-UPVQGACJSA-N. The full InChI is InChI=1S/C24H34O4/c1-23(2,3)28-22-10-9-20-19(21(25)11-12-24(20,22)4)8-7-16-13-17(26-5)15-18(14-16)27-6/h13-15,22H,7-12H2,1-6H3/t22-,24-/m0/s1.
What are the key properties of (1S,7aS)-4-[2-(3,5-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
(1S,7aS)-4-[2-(3,5-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 386.53 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-4-[2-(3,5-dimethoxyphenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 22801028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).