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

C24H32O5 — CID 22792272

IUPAC(1S,7aS)-4-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCOc1cc(OC)cc(C(=O)CC2=C3CC[C@H](OC(C)(C)C)[C@@]3(C)CCC2=O)c1
InChIInChI=1S/C24H32O5/c1-23(2,3)29-22-8-7-19-18(20(25)9-10-24(19,22)4)14-21(26)15-11-16(27-5)13-17(12-15)28-6/h11-13,22H,7-10,14H2,1-6H3/t22-,24-/m0/s1
InChIKeyNCLIIVABEQNAKZ-UPVQGACJSA-N
MW400.52 g/mol
LogP4.92
Rot. Bonds6

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

(1S,7aS)-4-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 22792272) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is (1S,7aS)-4-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]-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)-2-oxoethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID22792272
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(1S,7aS)-4-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCOc1cc(OC)cc(C(=O)CC2=C3CC[C@H](OC(C)(C)C)[C@@]3(C)CCC2=O)c1
InChIInChI=1S/C24H32O5/c1-23(2,3)29-22-8-7-19-18(20(25)9-10-24(19,22)4)14-21(26)15-11-16(27-5)13-17(12-15)28-6/h11-13,22H,7-10,14H2,1-6H3/t22-,24-/m0/s1
InChIKeyNCLIIVABEQNAKZ-UPVQGACJSA-N
XLogP4.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
1-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)ethanone
CID 641829
methyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
CID 58379359
2-cycloheptyl-1-(3,5-dimethoxyphenyl)ethanone
CID 115785355
2-chloro-1-(3,5-dimethoxyphenyl)ethanone
CID 12526559
ethyl 2-[(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate
CID 70178305
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
3-(3,5-dimethoxybenzoyl)cyclopentan-1-one
CID 79638515
1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione
CID 129319908
1-(3-tert-butyl-5-methoxyphenyl)propan-1-one
CID 147927308
(1,2-diaminocyclopentyl)-(3,5-dimethoxyphenyl)methanone
CID 20530757
1-(3,5-dimethoxyphenyl)ethanone;ethane
CID 142226820

Frequently Asked Questions

What is the IUPAC name of (1S,7aS)-4-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]-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)-2-oxoethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one (CID 22792272) is (1S,7aS)-4-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]-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)-2-oxoethyl]-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)-2-oxoethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one is COc1cc(OC)cc(C(=O)CC2=C3CC[C@H](OC(C)(C)C)[C@@]3(C)CCC2=O)c1.
What is the InChIKey of (1S,7aS)-4-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is NCLIIVABEQNAKZ-UPVQGACJSA-N. The full InChI is InChI=1S/C24H32O5/c1-23(2,3)29-22-8-7-19-18(20(25)9-10-24(19,22)4)14-21(26)15-11-16(27-5)13-17(12-15)28-6/h11-13,22H,7-10,14H2,1-6H3/t22-,24-/m0/s1.
What are the key properties of (1S,7aS)-4-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
(1S,7aS)-4-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 400.52 g/mol, XLogP of 4.92, 6 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)-2-oxoethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 22792272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).