(3S,4S,5R)-3,5-diacetyl-3,4-dimethyloxolan-2-one

C10H14O4 — CID 11138070

IUPAC(3S,4S,5R)-3,5-diacetyl-3,4-dimethyloxolan-2-one
SMILESCC(=O)[C@@H]1OC(=O)[C@](C)(C(C)=O)[C@@H]1C
InChIInChI=1S/C10H14O4/c1-5-8(6(2)11)14-9(13)10(5,4)7(3)12/h5,8H,1-4H3/t5-,8-,10+/m1/s1
InChIKeyRCYAFBXYJZYKGJ-RHFNHBFPSA-N
MW198.22 g/mol
LogP0.73
Rot. Bonds2

About (3S,4S,5R)-3,5-diacetyl-3,4-dimethyloxolan-2-one

(3S,4S,5R)-3,5-diacetyl-3,4-dimethyloxolan-2-one (PubChem CID 11138070) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3S,4S,5R)-3,5-diacetyl-3,4-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-3,5-diacetyl-3,4-dimethyloxolan-2-one
PubChem CID11138070
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(3S,4S,5R)-3,5-diacetyl-3,4-dimethyloxolan-2-one
SMILESCC(=O)[C@@H]1OC(=O)[C@](C)(C(C)=O)[C@@H]1C
InChIInChI=1S/C10H14O4/c1-5-8(6(2)11)14-9(13)10(5,4)7(3)12/h5,8H,1-4H3/t5-,8-,10+/m1/s1
InChIKeyRCYAFBXYJZYKGJ-RHFNHBFPSA-N
XLogP0.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dihydro-5-isopropyl-4,4-dimethyl-2,3-furandione
CID 13420855
Ethyl 2-ethyltetrahydro-3-methyl-4,5-dioxo-3-furoate
CID 44149232
5-Acetyl-4,4-dimethyloxolan-2-one
CID 14108090
3-Acetyl-5-ethyloxolane-2,4-dione
CID 19438028
Diacetyltetrahydropyrantrione
CID 21320344
3-Butanoyloxolane-2,4-dione
CID 53986798
3-(2,2-Dimethylpropanoyl)oxolane-2,4-dione
CID 54301076
iodo (2R)-2-(4-oxooxolan-2-yl)butanoate
CID 56984997
Tert-butyl 2-(2-acetyl-4,4-dimethyl-5-oxooxolan-3-yl)acetate
CID 58875382
(3S,5R)-5-tert-butyl-3-methyloxolane-2,4-dione
CID 68315587
(3S,5S)-5-tert-butyl-3-methyloxolane-2,4-dione
CID 68315611
4,5-Diacetyloxolan-2-one
CID 70424023

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3,5-diacetyl-3,4-dimethyloxolan-2-one?
The IUPAC name of (3S,4S,5R)-3,5-diacetyl-3,4-dimethyloxolan-2-one (CID 11138070) is (3S,4S,5R)-3,5-diacetyl-3,4-dimethyloxolan-2-one.
What is the SMILES notation for (3S,4S,5R)-3,5-diacetyl-3,4-dimethyloxolan-2-one?
The canonical SMILES for (3S,4S,5R)-3,5-diacetyl-3,4-dimethyloxolan-2-one is CC(=O)[C@@H]1OC(=O)[C@](C)(C(C)=O)[C@@H]1C.
What is the InChIKey of (3S,4S,5R)-3,5-diacetyl-3,4-dimethyloxolan-2-one?
The InChIKey is RCYAFBXYJZYKGJ-RHFNHBFPSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-8(6(2)11)14-9(13)10(5,4)7(3)12/h5,8H,1-4H3/t5-,8-,10+/m1/s1.
What are the key properties of (3S,4S,5R)-3,5-diacetyl-3,4-dimethyloxolan-2-one?
(3S,4S,5R)-3,5-diacetyl-3,4-dimethyloxolan-2-one has a molecular weight of 198.22 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3,5-diacetyl-3,4-dimethyloxolan-2-one is sourced from PubChem (CID 11138070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).