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

C7H12O2 — CID 12759371

IUPAC(3R,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-PHDIDXHHSA-N
MW128.17 g/mol
LogP1.21
Rot. Bonds

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

(3R,5R)-3,5-dimethyloxan-2-one (PubChem CID 12759371) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (3R,5R)-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3R,5R)-3,5-dimethyloxan-2-one
PubChem CID12759371
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(3R,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-PHDIDXHHSA-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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Related Compounds

5-methyl-3-prop-2-enyloxan-2-one
CID 123319317
cis-(5S,9R,10E)-7,12,13-trihydroxy-10-hydroxyimino-3,5,9,11-tetramethyl-oxacyclotetradecan-2-one
CID 143241191
(3R,5S)-3,5-dimethyloxolan-2-one
CID 5324164
(4S)-4-methyloxolan-2-one
CID 11115993
(4R)-4-methyloxolan-2-one
CID 5325910
3,4-dimethyloxolan-2-one
CID 15090448
(3S,5R)-3-methyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]oxolan-2-one
CID 11138067
(3R,4R)-4-methyl-5-oxooxolane-3-carboxylic acid
CID 6951610
4-methyl-5-oxooxolane-3-carboxylic acid
CID 166063957
(3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid
CID 6951612
(3R,4R)-3-hydroxy-4-methyloxolan-2-one
CID 10953469
4,7-dimethyl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one
CID 121218919

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,5-dimethyloxan-2-one?
The IUPAC name of (3R,5R)-3,5-dimethyloxan-2-one (CID 12759371) is (3R,5R)-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3R,5R)-3,5-dimethyloxan-2-one?
The canonical SMILES for (3R,5R)-3,5-dimethyloxan-2-one is C[C@H]1COC(=O)[C@H](C)C1.
What is the InChIKey of (3R,5R)-3,5-dimethyloxan-2-one?
The InChIKey is BNTVLKCRDTXUOL-PHDIDXHHSA-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 (3R,5R)-3,5-dimethyloxan-2-one?
(3R,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 (3R,5R)-3,5-dimethyloxan-2-one is sourced from PubChem (CID 12759371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).