(1S,4R)-4-hydroxy-1,4-dimethylspiro[4.6]undecan-3-one

C13H22O2 — CID 11435769

IUPAC(1S,4R)-4-hydroxy-1,4-dimethylspiro[4.6]undecan-3-one
SMILESC[C@H]1CC(=O)[C@](C)(O)C12CCCCCC2
InChIInChI=1S/C13H22O2/c1-10-9-11(14)12(2,15)13(10)7-5-3-4-6-8-13/h10,15H,3-9H2,1-2H3/t10-,12-/m0/s1
InChIKeyGWXHHXJRKJNLHI-JQWIXIFHSA-N
MW210.32 g/mol
LogP2.69
Rot. Bonds

About (1S,4R)-4-hydroxy-1,4-dimethylspiro[4.6]undecan-3-one

(1S,4R)-4-hydroxy-1,4-dimethylspiro[4.6]undecan-3-one (PubChem CID 11435769) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1S,4R)-4-hydroxy-1,4-dimethylspiro[4.6]undecan-3-one.

Molecular Properties

Compound Name(1S,4R)-4-hydroxy-1,4-dimethylspiro[4.6]undecan-3-one
PubChem CID11435769
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(1S,4R)-4-hydroxy-1,4-dimethylspiro[4.6]undecan-3-one
SMILESC[C@H]1CC(=O)[C@](C)(O)C12CCCCCC2
InChIInChI=1S/C13H22O2/c1-10-9-11(14)12(2,15)13(10)7-5-3-4-6-8-13/h10,15H,3-9H2,1-2H3/t10-,12-/m0/s1
InChIKeyGWXHHXJRKJNLHI-JQWIXIFHSA-N
XLogP2.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Hydroxyepiacorone
CID 85272666
(1aS,4aS,7R,7aR,7bS)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one
CID 21577262
(1R,3aR,6S,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-5-one
CID 14239546
(1S,4R,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
CID 45096397
(1S,4S,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
CID 130754406
(1R,4S,5S,8S)-1-hydroxy-4,8-dimethyl-1-(propan-2-yl)spiro[4.5]decane-2,7-dione
CID 10800820
4-Hydroxy-4-methyl-1-(1-methylethyl)-bicyclo[3.1.0]hexan-3-one
CID 68770857
4-Hydroxy-beta-thujone
CID 129846273
(1R,4R,5S,7R)-4-hydroxy-1,4,7,9,9-pentamethylspiro[4.5]decan-3-one
CID 11241890
(1R*,4R*)-1-hydroxy-1,4,7,7,9,9-hexamethylspiro[4.5]decan-2-one
CID 11357212
(1S,4R,5S,7R)-4-hydroxy-1,4,7,9,9-pentamethylspiro[4.5]decan-3-one
CID 11736563
4-Hydroxy-1,4,7,7,9,9-hexamethylspiro[4.5]decan-3-one
CID 69028076

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-hydroxy-1,4-dimethylspiro[4.6]undecan-3-one?
The IUPAC name of (1S,4R)-4-hydroxy-1,4-dimethylspiro[4.6]undecan-3-one (CID 11435769) is (1S,4R)-4-hydroxy-1,4-dimethylspiro[4.6]undecan-3-one.
What is the SMILES notation for (1S,4R)-4-hydroxy-1,4-dimethylspiro[4.6]undecan-3-one?
The canonical SMILES for (1S,4R)-4-hydroxy-1,4-dimethylspiro[4.6]undecan-3-one is C[C@H]1CC(=O)[C@](C)(O)C12CCCCCC2.
What is the InChIKey of (1S,4R)-4-hydroxy-1,4-dimethylspiro[4.6]undecan-3-one?
The InChIKey is GWXHHXJRKJNLHI-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H22O2/c1-10-9-11(14)12(2,15)13(10)7-5-3-4-6-8-13/h10,15H,3-9H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of (1S,4R)-4-hydroxy-1,4-dimethylspiro[4.6]undecan-3-one?
(1S,4R)-4-hydroxy-1,4-dimethylspiro[4.6]undecan-3-one has a molecular weight of 210.32 g/mol, XLogP of 2.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-hydroxy-1,4-dimethylspiro[4.6]undecan-3-one is sourced from PubChem (CID 11435769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).