(1R,5S)-4,4-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one

C7H10O2 — CID 98546042

IUPAC(1R,5S)-4,4-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)CC(=O)[C@@H]2O[C@H]21
InChIInChI=1S/C7H10O2/c1-7(2)3-4(8)5-6(7)9-5/h5-6H,3H2,1-2H3/t5-,6+/m0/s1
InChIKeyDSMNTAYOVMLXSY-NTSWFWBYSA-N
MW126.15 g/mol
LogP0.75
Rot. Bonds

About (1R,5S)-4,4-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one

(1R,5S)-4,4-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 98546042) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is (1R,5S)-4,4-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5S)-4,4-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one
PubChem CID98546042
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name(1R,5S)-4,4-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)CC(=O)[C@@H]2O[C@H]21
InChIInChI=1S/C7H10O2/c1-7(2)3-4(8)5-6(7)9-5/h5-6H,3H2,1-2H3/t5-,6+/m0/s1
InChIKeyDSMNTAYOVMLXSY-NTSWFWBYSA-N
XLogP0.75
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1R,5S)-4,4-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5S)-4,4-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one (CID 98546042) is (1R,5S)-4,4-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5S)-4,4-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5S)-4,4-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one is CC1(C)CC(=O)[C@@H]2O[C@H]21.
What is the InChIKey of (1R,5S)-4,4-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is DSMNTAYOVMLXSY-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H10O2/c1-7(2)3-4(8)5-6(7)9-5/h5-6H,3H2,1-2H3/t5-,6+/m0/s1.
What are the key properties of (1R,5S)-4,4-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one?
(1R,5S)-4,4-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 126.15 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-4,4-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 98546042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).