(3R,4R,5S)-3-acetyl-3,4,5-trimethyloxolan-2-one

C9H14O3 — CID 102445769

IUPAC(3R,4R,5S)-3-acetyl-3,4,5-trimethyloxolan-2-one
SMILESCC(=O)[C@]1(C)C(=O)O[C@@H](C)[C@@H]1C
InChIInChI=1S/C9H14O3/c1-5-6(2)12-8(11)9(5,4)7(3)10/h5-6H,1-4H3/t5-,6-,9+/m0/s1
InChIKeyCUGRZPACAFEZCY-ATVXKPNKSA-N
MW170.21 g/mol
LogP1.16
Rot. Bonds1

About (3R,4R,5S)-3-acetyl-3,4,5-trimethyloxolan-2-one

(3R,4R,5S)-3-acetyl-3,4,5-trimethyloxolan-2-one (PubChem CID 102445769) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3R,4R,5S)-3-acetyl-3,4,5-trimethyloxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-3-acetyl-3,4,5-trimethyloxolan-2-one
PubChem CID102445769
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3R,4R,5S)-3-acetyl-3,4,5-trimethyloxolan-2-one
SMILESCC(=O)[C@]1(C)C(=O)O[C@@H](C)[C@@H]1C
InChIInChI=1S/C9H14O3/c1-5-6(2)12-8(11)9(5,4)7(3)10/h5-6H,1-4H3/t5-,6-,9+/m0/s1
InChIKeyCUGRZPACAFEZCY-ATVXKPNKSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one
CID 3743203
(3S,4S,5S)-3-amino-3,4,5-trimethyloxolan-2-one
CID 163800814
3,4-dihydroxy-3,5-dimethyloxolan-2-one
CID 130144854
(3R,4S,5R)-4,5-dimethyl-1,6-dioxa-2-thiaspiro[2.4]heptan-7-one
CID 11513796
(3aR,4S,7S,7aR)-7-hydroxy-2,2,4,7-tetramethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
CID 139081909
(2S)-3,3-dimethyl-4-oxooxetane-2-carboxylic acid
CID 95003089
5-ethyl-3-hydroxy-3,4-dimethyloxolan-2-one
CID 20781355
4-acetyl-2,3,4,5-tetramethylcyclohexan-1-one
CID 121011477
3,3,5-trimethyloxolane-2,4-dione
CID 13439661
2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)acetic acid
CID 54244511
1-[(2S,3R,4R,5R)-2,3,4-trihydroxy-5-methyloxolan-3-yl]ethanone
CID 57152401
1-(2,5-dimethyl-4,5-dihydro-1,3-oxazol-4-yl)ethanone
CID 89210517

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-acetyl-3,4,5-trimethyloxolan-2-one?
The IUPAC name of (3R,4R,5S)-3-acetyl-3,4,5-trimethyloxolan-2-one (CID 102445769) is (3R,4R,5S)-3-acetyl-3,4,5-trimethyloxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-3-acetyl-3,4,5-trimethyloxolan-2-one?
The canonical SMILES for (3R,4R,5S)-3-acetyl-3,4,5-trimethyloxolan-2-one is CC(=O)[C@]1(C)C(=O)O[C@@H](C)[C@@H]1C.
What is the InChIKey of (3R,4R,5S)-3-acetyl-3,4,5-trimethyloxolan-2-one?
The InChIKey is CUGRZPACAFEZCY-ATVXKPNKSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-6(2)12-8(11)9(5,4)7(3)10/h5-6H,1-4H3/t5-,6-,9+/m0/s1.
What are the key properties of (3R,4R,5S)-3-acetyl-3,4,5-trimethyloxolan-2-one?
(3R,4R,5S)-3-acetyl-3,4,5-trimethyloxolan-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-acetyl-3,4,5-trimethyloxolan-2-one is sourced from PubChem (CID 102445769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).