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

C26H36O5 — CID 22799483

IUPAC(1S,7aS)-4-[2-(3,5-dimethoxyphenyl)-3-oxobutyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCOc1cc(OC)cc(C(CC2=C3CC[C@H](OC(C)(C)C)[C@@]3(C)CCC2=O)C(C)=O)c1
InChIInChI=1S/C26H36O5/c1-16(27)20(17-12-18(29-6)14-19(13-17)30-7)15-21-22-8-9-24(31-25(2,3)4)26(22,5)11-10-23(21)28/h12-14,20,24H,8-11,15H2,1-7H3/t20?,24-,26-/m0/s1
InChIKeyYFBZROXZULQEAT-IRUPSPKMSA-N
MW428.57 g/mol
LogP5.41
Rot. Bonds7

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

(1S,7aS)-4-[2-(3,5-dimethoxyphenyl)-3-oxobutyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 22799483) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is (1S,7aS)-4-[2-(3,5-dimethoxyphenyl)-3-oxobutyl]-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)-3-oxobutyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID22799483
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name(1S,7aS)-4-[2-(3,5-dimethoxyphenyl)-3-oxobutyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCOc1cc(OC)cc(C(CC2=C3CC[C@H](OC(C)(C)C)[C@@]3(C)CCC2=O)C(C)=O)c1
InChIInChI=1S/C26H36O5/c1-16(27)20(17-12-18(29-6)14-19(13-17)30-7)15-21-22-8-9-24(31-25(2,3)4)26(22,5)11-10-23(21)28/h12-14,20,24H,8-11,15H2,1-7H3/t20?,24-,26-/m0/s1
InChIKeyYFBZROXZULQEAT-IRUPSPKMSA-N
XLogP5.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,7aS)-4-[2-(3,5-dimethoxyphenyl)-3-oxobutyl]-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)-3-oxobutyl]-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)-3-oxobutyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one (CID 22799483) is (1S,7aS)-4-[2-(3,5-dimethoxyphenyl)-3-oxobutyl]-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)-3-oxobutyl]-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)-3-oxobutyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one is COc1cc(OC)cc(C(CC2=C3CC[C@H](OC(C)(C)C)[C@@]3(C)CCC2=O)C(C)=O)c1.
What is the InChIKey of (1S,7aS)-4-[2-(3,5-dimethoxyphenyl)-3-oxobutyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is YFBZROXZULQEAT-IRUPSPKMSA-N. The full InChI is InChI=1S/C26H36O5/c1-16(27)20(17-12-18(29-6)14-19(13-17)30-7)15-21-22-8-9-24(31-25(2,3)4)26(22,5)11-10-23(21)28/h12-14,20,24H,8-11,15H2,1-7H3/t20?,24-,26-/m0/s1.
What are the key properties of (1S,7aS)-4-[2-(3,5-dimethoxyphenyl)-3-oxobutyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
(1S,7aS)-4-[2-(3,5-dimethoxyphenyl)-3-oxobutyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 428.57 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-4-[2-(3,5-dimethoxyphenyl)-3-oxobutyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 22799483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).