(1R,5R,6R)-1-(hydroxymethyl)-6-[(2S,3S)-3-methyloxiran-2-yl]bicyclo[3.1.0]hexan-2-one

C10H14O3 — CID 10035259

IUPAC(1R,5R,6R)-1-(hydroxymethyl)-6-[(2S,3S)-3-methyloxiran-2-yl]bicyclo[3.1.0]hexan-2-one
SMILESC[C@@H]1O[C@H]1[C@@H]1[C@H]2CCC(=O)[C@@]12CO
InChIInChI=1S/C10H14O3/c1-5-9(13-5)8-6-2-3-7(12)10(6,8)4-11/h5-6,8-9,11H,2-4H2,1H3/t5-,6+,8-,9+,10-/m0/s1
InChIKeyGXKBMIFTGNDAKY-STCDKJGWSA-N
MW182.22 g/mol
LogP0.36
Rot. Bonds2

About (1R,5R,6R)-1-(hydroxymethyl)-6-[(2S,3S)-3-methyloxiran-2-yl]bicyclo[3.1.0]hexan-2-one

(1R,5R,6R)-1-(hydroxymethyl)-6-[(2S,3S)-3-methyloxiran-2-yl]bicyclo[3.1.0]hexan-2-one (PubChem CID 10035259) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1R,5R,6R)-1-(hydroxymethyl)-6-[(2S,3S)-3-methyloxiran-2-yl]bicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5R,6R)-1-(hydroxymethyl)-6-[(2S,3S)-3-methyloxiran-2-yl]bicyclo[3.1.0]hexan-2-one
PubChem CID10035259
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1R,5R,6R)-1-(hydroxymethyl)-6-[(2S,3S)-3-methyloxiran-2-yl]bicyclo[3.1.0]hexan-2-one
SMILESC[C@@H]1O[C@H]1[C@@H]1[C@H]2CCC(=O)[C@@]12CO
InChIInChI=1S/C10H14O3/c1-5-9(13-5)8-6-2-3-7(12)10(6,8)4-11/h5-6,8-9,11H,2-4H2,1H3/t5-,6+,8-,9+,10-/m0/s1
InChIKeyGXKBMIFTGNDAKY-STCDKJGWSA-N
XLogP0.36
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(hydroxymethyl)-6-(3-methyloxiran-2-yl)bicyclo[3.1.0]hexan-2-one
CID 85099685
(1R,5R,6R)-6-[(2R,3S)-3-methyloxiran-2-yl]-1-[(2,3,4,5,6-pentafluorophenoxy)carbothioyloxymethyl]bicyclo[3.1.0]hexan-2-one
CID 10001476
9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione
CID 163088026
(1S,5S,6S)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylic acid
CID 90968014
(5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione
CID 45043667
(1R,5S,6R)-2-oxo-1-[(2,4,6-trimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid
CID 70173593
(4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one
CID 45033549
(1R,7R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,7,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22797451
(1S,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70584008
(1R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70606520
(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-1,6,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70629904
(1R,6S,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,6,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22797450

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-1-(hydroxymethyl)-6-[(2S,3S)-3-methyloxiran-2-yl]bicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5R,6R)-1-(hydroxymethyl)-6-[(2S,3S)-3-methyloxiran-2-yl]bicyclo[3.1.0]hexan-2-one (CID 10035259) is (1R,5R,6R)-1-(hydroxymethyl)-6-[(2S,3S)-3-methyloxiran-2-yl]bicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5R,6R)-1-(hydroxymethyl)-6-[(2S,3S)-3-methyloxiran-2-yl]bicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5R,6R)-1-(hydroxymethyl)-6-[(2S,3S)-3-methyloxiran-2-yl]bicyclo[3.1.0]hexan-2-one is C[C@@H]1O[C@H]1[C@@H]1[C@H]2CCC(=O)[C@@]12CO.
What is the InChIKey of (1R,5R,6R)-1-(hydroxymethyl)-6-[(2S,3S)-3-methyloxiran-2-yl]bicyclo[3.1.0]hexan-2-one?
The InChIKey is GXKBMIFTGNDAKY-STCDKJGWSA-N. The full InChI is InChI=1S/C10H14O3/c1-5-9(13-5)8-6-2-3-7(12)10(6,8)4-11/h5-6,8-9,11H,2-4H2,1H3/t5-,6+,8-,9+,10-/m0/s1.
What are the key properties of (1R,5R,6R)-1-(hydroxymethyl)-6-[(2S,3S)-3-methyloxiran-2-yl]bicyclo[3.1.0]hexan-2-one?
(1R,5R,6R)-1-(hydroxymethyl)-6-[(2S,3S)-3-methyloxiran-2-yl]bicyclo[3.1.0]hexan-2-one has a molecular weight of 182.22 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-1-(hydroxymethyl)-6-[(2S,3S)-3-methyloxiran-2-yl]bicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 10035259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).