(1S,5R)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one

C7H10O2 — CID 11029843

IUPAC(1S,5R)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)[C@@H]2COC(=O)[C@@H]21
InChIInChI=1S/C7H10O2/c1-7(2)4-3-9-6(8)5(4)7/h4-5H,3H2,1-2H3/t4-,5-/m1/s1
InChIKeyCTLLMXVSHAUPFO-RFZPGFLSSA-N
MW126.15 g/mol
LogP0.82
Rot. Bonds

About (1S,5R)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one

(1S,5R)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 11029843) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is (1S,5R)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5R)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID11029843
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name(1S,5R)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)[C@@H]2COC(=O)[C@@H]21
InChIInChI=1S/C7H10O2/c1-7(2)4-3-9-6(8)5(4)7/h4-5H,3H2,1-2H3/t4-,5-/m1/s1
InChIKeyCTLLMXVSHAUPFO-RFZPGFLSSA-N
XLogP0.82
TPSA26.30 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 ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5R)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 11029843) is (1S,5R)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5R)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5R)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one is CC1(C)[C@@H]2COC(=O)[C@@H]21.
What is the InChIKey of (1S,5R)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is CTLLMXVSHAUPFO-RFZPGFLSSA-N. The full InChI is InChI=1S/C7H10O2/c1-7(2)4-3-9-6(8)5(4)7/h4-5H,3H2,1-2H3/t4-,5-/m1/s1.
What are the key properties of (1S,5R)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
(1S,5R)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 126.15 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 11029843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).