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

C10H14O3 — CID 85099685

IUPAC1-(hydroxymethyl)-6-(3-methyloxiran-2-yl)bicyclo[3.1.0]hexan-2-one
SMILESCC1OC1C1C2CCC(=O)C21CO
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
InChIKeyGXKBMIFTGNDAKY-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.36
Rot. Bonds2

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

1-(hydroxymethyl)-6-(3-methyloxiran-2-yl)bicyclo[3.1.0]hexan-2-one (PubChem CID 85099685) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-(hydroxymethyl)-6-(3-methyloxiran-2-yl)bicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name1-(hydroxymethyl)-6-(3-methyloxiran-2-yl)bicyclo[3.1.0]hexan-2-one
PubChem CID85099685
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name1-(hydroxymethyl)-6-(3-methyloxiran-2-yl)bicyclo[3.1.0]hexan-2-one
SMILESCC1OC1C1C2CCC(=O)C21CO
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
InChIKeyGXKBMIFTGNDAKY-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-6-(3-methyloxiran-2-yl)bicyclo[3.1.0]hexan-2-one?
The IUPAC name of 1-(hydroxymethyl)-6-(3-methyloxiran-2-yl)bicyclo[3.1.0]hexan-2-one (CID 85099685) is 1-(hydroxymethyl)-6-(3-methyloxiran-2-yl)bicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 1-(hydroxymethyl)-6-(3-methyloxiran-2-yl)bicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 1-(hydroxymethyl)-6-(3-methyloxiran-2-yl)bicyclo[3.1.0]hexan-2-one is CC1OC1C1C2CCC(=O)C21CO.
What is the InChIKey of 1-(hydroxymethyl)-6-(3-methyloxiran-2-yl)bicyclo[3.1.0]hexan-2-one?
The InChIKey is GXKBMIFTGNDAKY-UHFFFAOYSA-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.
What are the key properties of 1-(hydroxymethyl)-6-(3-methyloxiran-2-yl)bicyclo[3.1.0]hexan-2-one?
1-(hydroxymethyl)-6-(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 1-(hydroxymethyl)-6-(3-methyloxiran-2-yl)bicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 85099685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).