(3S,5R)-3,5-dimethyloxan-2-one

C7H12O2 — CID 642773

IUPAC(3S,5R)-3,5-dimethyloxan-2-one
SMILESC[C@H]1COC(=O)[C@@H](C)C1
InChIInChI=1S/C7H12O2/c1-5-3-6(2)7(8)9-4-5/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyBNTVLKCRDTXUOL-RITPCOANSA-N
MW128.17 g/mol
LogP1.21
Rot. Bonds

About (3S,5R)-3,5-dimethyloxan-2-one

(3S,5R)-3,5-dimethyloxan-2-one (PubChem CID 642773) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (3S,5R)-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3S,5R)-3,5-dimethyloxan-2-one
PubChem CID642773
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(3S,5R)-3,5-dimethyloxan-2-one
SMILESC[C@H]1COC(=O)[C@@H](C)C1
InChIInChI=1S/C7H12O2/c1-5-3-6(2)7(8)9-4-5/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyBNTVLKCRDTXUOL-RITPCOANSA-N
XLogP1.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-dimethyloxan-2-one?
The IUPAC name of (3S,5R)-3,5-dimethyloxan-2-one (CID 642773) is (3S,5R)-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3S,5R)-3,5-dimethyloxan-2-one?
The canonical SMILES for (3S,5R)-3,5-dimethyloxan-2-one is C[C@H]1COC(=O)[C@@H](C)C1.
What is the InChIKey of (3S,5R)-3,5-dimethyloxan-2-one?
The InChIKey is BNTVLKCRDTXUOL-RITPCOANSA-N. The full InChI is InChI=1S/C7H12O2/c1-5-3-6(2)7(8)9-4-5/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1.
What are the key properties of (3S,5R)-3,5-dimethyloxan-2-one?
(3S,5R)-3,5-dimethyloxan-2-one has a molecular weight of 128.17 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-dimethyloxan-2-one is sourced from PubChem (CID 642773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).