(1R,6S)-4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one

C10H16O2 — CID 2724747

IUPAC(1R,6S)-4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one
SMILESCC1(C)C[C@H]2[C@@H](C(=O)O1)C2(C)C
InChIInChI=1S/C10H16O2/c1-9(2)5-6-7(8(11)12-9)10(6,3)4/h6-7H,5H2,1-4H3/t6-,7-/m0/s1
InChIKeyXAKBEOUVVTWXNF-BQBZGAKWSA-N
MW168.24 g/mol
LogP1.98
Rot. Bonds

About (1R,6S)-4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one

(1R,6S)-4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 2724747) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1R,6S)-4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,6S)-4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one
PubChem CID2724747
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1R,6S)-4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one
SMILESCC1(C)C[C@H]2[C@@H](C(=O)O1)C2(C)C
InChIInChI=1S/C10H16O2/c1-9(2)5-6-7(8(11)12-9)10(6,3)4/h6-7H,5H2,1-4H3/t6-,7-/m0/s1
InChIKeyXAKBEOUVVTWXNF-BQBZGAKWSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,6S)-4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one (CID 2724747) is (1R,6S)-4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,6S)-4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,6S)-4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one is CC1(C)C[C@H]2[C@@H](C(=O)O1)C2(C)C.
What is the InChIKey of (1R,6S)-4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is XAKBEOUVVTWXNF-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H16O2/c1-9(2)5-6-7(8(11)12-9)10(6,3)4/h6-7H,5H2,1-4H3/t6-,7-/m0/s1.
What are the key properties of (1R,6S)-4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one?
(1R,6S)-4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 2724747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).