(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one

C10H14O2 — CID 13033866

IUPAC(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC12CCC(=O)C=C1CC[C@@H]2O
InChIInChI=1S/C10H14O2/c1-10-5-4-8(11)6-7(10)2-3-9(10)12/h6,9,12H,2-5H2,1H3/t9-,10?/m0/s1
InChIKeyVQOIXUDPFMOECD-RGURZIINSA-N
MW166.22 g/mol
LogP1.44
Rot. Bonds

About (1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one

(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 13033866) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID13033866
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC12CCC(=O)C=C1CC[C@@H]2O
InChIInChI=1S/C10H14O2/c1-10-5-4-8(11)6-7(10)2-3-9(10)12/h6,9,12H,2-5H2,1H3/t9-,10?/m0/s1
InChIKeyVQOIXUDPFMOECD-RGURZIINSA-N
XLogP1.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one
CID 11900315
(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 101484250
(9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135012819
(17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432567
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702
(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 638016
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6013
(2'R,8R,9S,10R,13S,14S,17R)-2'-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
CID 10448380
(8R,9S,10S,13R,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 40785050
(10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 143378704
(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile
CID 10419691

Frequently Asked Questions

What is the IUPAC name of (1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one (CID 13033866) is (1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one is CC12CCC(=O)C=C1CC[C@@H]2O.
What is the InChIKey of (1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is VQOIXUDPFMOECD-RGURZIINSA-N. The full InChI is InChI=1S/C10H14O2/c1-10-5-4-8(11)6-7(10)2-3-9(10)12/h6,9,12H,2-5H2,1H3/t9-,10?/m0/s1.
What are the key properties of (1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 166.22 g/mol, XLogP of 1.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 13033866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).