(3S)-5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one

C12H14O3 — CID 18445644

IUPAC(3S)-5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)[C@@H](C)CC2=O
InChIInChI=1S/C12H14O3/c1-7-4-10(13)9-6-12(15-3)11(14-2)5-8(7)9/h5-7H,4H2,1-3H3/t7-/m0/s1
InChIKeySOCFELMKQMPCFC-ZETCQYMHSA-N
MW206.24 g/mol
LogP2.39
Rot. Bonds2

About (3S)-5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one

(3S)-5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one (PubChem CID 18445644) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (3S)-5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(3S)-5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one
PubChem CID18445644
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(3S)-5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)[C@@H](C)CC2=O
InChIInChI=1S/C12H14O3/c1-7-4-10(13)9-6-12(15-3)11(14-2)5-8(7)9/h5-7H,4H2,1-3H3/t7-/m0/s1
InChIKeySOCFELMKQMPCFC-ZETCQYMHSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one
CID 605781
N-(5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-ylidene)hydroxylamine
CID 131881394
3-(4-chloro-2-methoxyphenyl)-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 134982327
5,6-dimethoxy-N-methyl-3-oxo-1,2-dihydroindene-1-carboxamide
CID 82159610
6,7-dimethoxy-1,2-dimethyl-1,3-dihydroisoquinolin-4-one
CID 134913587
(4S)-6,7-dimethoxy-4-methyl-3,4-dihydro-1H-naphthalen-2-one
CID 129406280
4,5,12,13-tetramethoxytetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-8,16-dione
CID 137412659
6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylic acid
CID 139835192
6,7-dimethoxy-4-oxo-1H-isothiochromene-1-carboxylic acid
CID 10778296
3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 71367948
3-methyl-5-phenyl-2,3-dihydroinden-1-one
CID 11637152
3-methyl-6-propoxy-2,3-dihydroinden-1-one
CID 63820814

Frequently Asked Questions

What is the IUPAC name of (3S)-5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one?
The IUPAC name of (3S)-5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one (CID 18445644) is (3S)-5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one.
What is the SMILES notation for (3S)-5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one?
The canonical SMILES for (3S)-5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)[C@@H](C)CC2=O.
What is the InChIKey of (3S)-5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one?
The InChIKey is SOCFELMKQMPCFC-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14O3/c1-7-4-10(13)9-6-12(15-3)11(14-2)5-8(7)9/h5-7H,4H2,1-3H3/t7-/m0/s1.
What are the key properties of (3S)-5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one?
(3S)-5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one has a molecular weight of 206.24 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 18445644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).