1a-hydroxy-1,1b-dimethyl-2,3,6,6a-tetrahydro-1H-cyclopropa[a]inden-4-one

C12H16O2 — CID 123715840

IUPAC1a-hydroxy-1,1b-dimethyl-2,3,6,6a-tetrahydro-1H-cyclopropa[a]inden-4-one
SMILESCC1C2CC3=CC(=O)CCC3(C)C12O
InChIInChI=1S/C12H16O2/c1-7-10-6-8-5-9(13)3-4-11(8,2)12(7,10)14/h5,7,10,14H,3-4,6H2,1-2H3
InChIKeyKIVOTXRUHLVMDQ-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.68
Rot. Bonds

About 1a-hydroxy-1,1b-dimethyl-2,3,6,6a-tetrahydro-1H-cyclopropa[a]inden-4-one

1a-hydroxy-1,1b-dimethyl-2,3,6,6a-tetrahydro-1H-cyclopropa[a]inden-4-one (PubChem CID 123715840) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 1a-hydroxy-1,1b-dimethyl-2,3,6,6a-tetrahydro-1H-cyclopropa[a]inden-4-one.

Molecular Properties

Compound Name1a-hydroxy-1,1b-dimethyl-2,3,6,6a-tetrahydro-1H-cyclopropa[a]inden-4-one
PubChem CID123715840
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name1a-hydroxy-1,1b-dimethyl-2,3,6,6a-tetrahydro-1H-cyclopropa[a]inden-4-one
SMILESCC1C2CC3=CC(=O)CCC3(C)C12O
InChIInChI=1S/C12H16O2/c1-7-10-6-8-5-9(13)3-4-11(8,2)12(7,10)14/h5,7,10,14H,3-4,6H2,1-2H3
InChIKeyKIVOTXRUHLVMDQ-UHFFFAOYSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(17S)-17-hydroxy-7,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 24944350
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
(1R)-7a-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 15126341
(4aS)-4a,7-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 130670337
(8S,9R,10S,13S,14S,17R)-9-bromo-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 99574481
(8S,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 69042766
(8S,9R,10S,11R,13S,14S,17S)-9,11-dichloro-17-hydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 99573781
9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 3387
(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 155667354
(8R,9R,10S,13S,14S,17S)-17-(2-carboxyethyl)-9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylic acid
CID 69266690
(8S,9R,10S,11S,13S,14S,17R)-9,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57210719
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585

Frequently Asked Questions

What is the IUPAC name of 1a-hydroxy-1,1b-dimethyl-2,3,6,6a-tetrahydro-1H-cyclopropa[a]inden-4-one?
The IUPAC name of 1a-hydroxy-1,1b-dimethyl-2,3,6,6a-tetrahydro-1H-cyclopropa[a]inden-4-one (CID 123715840) is 1a-hydroxy-1,1b-dimethyl-2,3,6,6a-tetrahydro-1H-cyclopropa[a]inden-4-one.
What is the SMILES notation for 1a-hydroxy-1,1b-dimethyl-2,3,6,6a-tetrahydro-1H-cyclopropa[a]inden-4-one?
The canonical SMILES for 1a-hydroxy-1,1b-dimethyl-2,3,6,6a-tetrahydro-1H-cyclopropa[a]inden-4-one is CC1C2CC3=CC(=O)CCC3(C)C12O.
What is the InChIKey of 1a-hydroxy-1,1b-dimethyl-2,3,6,6a-tetrahydro-1H-cyclopropa[a]inden-4-one?
The InChIKey is KIVOTXRUHLVMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-7-10-6-8-5-9(13)3-4-11(8,2)12(7,10)14/h5,7,10,14H,3-4,6H2,1-2H3.
What are the key properties of 1a-hydroxy-1,1b-dimethyl-2,3,6,6a-tetrahydro-1H-cyclopropa[a]inden-4-one?
1a-hydroxy-1,1b-dimethyl-2,3,6,6a-tetrahydro-1H-cyclopropa[a]inden-4-one has a molecular weight of 192.26 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1a-hydroxy-1,1b-dimethyl-2,3,6,6a-tetrahydro-1H-cyclopropa[a]inden-4-one is sourced from PubChem (CID 123715840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).