(1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one

C9H14O3 — CID 10630979

IUPAC(1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one
SMILESC[C@]12CC[C@@H](O)[C@](C)(CC1=O)O2
InChIInChI=1S/C9H14O3/c1-8-4-3-6(10)9(2,12-8)5-7(8)11/h6,10H,3-5H2,1-2H3/t6-,8+,9+/m1/s1
InChIKeyCZZFGUIZQRQMEZ-YEPSODPASA-N
MW170.21 g/mol
LogP0.65
Rot. Bonds

About (1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one

(1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one (PubChem CID 10630979) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one.

Molecular Properties

Compound Name(1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one
PubChem CID10630979
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one
SMILESC[C@]12CC[C@@H](O)[C@](C)(CC1=O)O2
InChIInChI=1S/C9H14O3/c1-8-4-3-6(10)9(2,12-8)5-7(8)11/h6,10H,3-5H2,1-2H3/t6-,8+,9+/m1/s1
InChIKeyCZZFGUIZQRQMEZ-YEPSODPASA-N
XLogP0.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-Hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one
CID 75994701
1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(1,2,3-trihydroxypropyl)oxan-2-yl]hexadecan-1-one
CID 155793726
(1S,2R,5R,6R,7S,8R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one
CID 53259521
(3R,4R)-1,3,4,5-tetrahydroxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-2-one
CID 91329040
(1S,5S,6R,7R)-6-hydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one
CID 101184302
(1R,5R,7R)-7-butoxy-5-methyl-8-oxabicyclo[3.2.1]octan-2-one
CID 101436876
Acetylgalactopyranosylethylene glycol
CID 129809326
6,8-Dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-one
CID 130037247
(2S,5S)-5-hydroxy-2-(hydroxymethyl)-5-(2-oxopropyl)oxan-4-one
CID 13941925
(2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]pentan-1-one
CID 22884217
1-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
CID 57273616
2-hydroxy-1-[(2R,3R,5R,6R)-2,5,6-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one
CID 57296097

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one?
The IUPAC name of (1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one (CID 10630979) is (1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one.
What is the SMILES notation for (1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one?
The canonical SMILES for (1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one is C[C@]12CC[C@@H](O)[C@](C)(CC1=O)O2.
What is the InChIKey of (1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one?
The InChIKey is CZZFGUIZQRQMEZ-YEPSODPASA-N. The full InChI is InChI=1S/C9H14O3/c1-8-4-3-6(10)9(2,12-8)5-7(8)11/h6,10H,3-5H2,1-2H3/t6-,8+,9+/m1/s1.
What are the key properties of (1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one?
(1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one has a molecular weight of 170.21 g/mol, XLogP of 0.65, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one is sourced from PubChem (CID 10630979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).