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

C7H12O2 — CID 100938649

IUPAC(3R,4S,5S)-3,4,5-trimethyloxolan-2-one
SMILESC[C@@H]1[C@H](C)OC(=O)[C@@H]1C
InChIInChI=1S/C7H12O2/c1-4-5(2)7(8)9-6(4)3/h4-6H,1-3H3/t4-,5+,6-/m0/s1
InChIKeyJZIORVLQWOYSTQ-JKUQZMGJSA-N
MW128.17 g/mol
LogP1.20
Rot. Bonds

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

(3R,4S,5S)-3,4,5-trimethyloxolan-2-one (PubChem CID 100938649) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (3R,4S,5S)-3,4,5-trimethyloxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-3,4,5-trimethyloxolan-2-one
PubChem CID100938649
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(3R,4S,5S)-3,4,5-trimethyloxolan-2-one
SMILESC[C@@H]1[C@H](C)OC(=O)[C@@H]1C
InChIInChI=1S/C7H12O2/c1-4-5(2)7(8)9-6(4)3/h4-6H,1-3H3/t4-,5+,6-/m0/s1
InChIKeyJZIORVLQWOYSTQ-JKUQZMGJSA-N
XLogP1.20
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 ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Dihydro-3,5-dimethyl-2(3H)-furanone
CID 21227
alpha-Isopropyl-alpha-methyl-gamma-butyrolactone
CID 131516
4-Ethyloxolan-2-one
CID 27893
3-Ethyloxolan-2-one
CID 257369
3-Acetyl-5-methyloxolan-2-one
CID 97846
(3S,4S)-4-acetyl-3-methyloxolan-2-one
CID 118708002
Dihydro-4,5-dimethyl-2(3H)-furanone
CID 248934
5-Methyl-4-hexanolide
CID 13382542
3-Ethyldihydro-5-methyl-2(3H)-furanone
CID 29716
2(3H)-Furanone, dihydro-3-isopropyl-5-methyl-
CID 29717
(R)-4-Propyldihydrofuran-2(3H)-one
CID 10997054
(4S,5S)-4,5-dimethyldihydro-2(3H)-furanone
CID 11274985

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3,4,5-trimethyloxolan-2-one?
The IUPAC name of (3R,4S,5S)-3,4,5-trimethyloxolan-2-one (CID 100938649) is (3R,4S,5S)-3,4,5-trimethyloxolan-2-one.
What is the SMILES notation for (3R,4S,5S)-3,4,5-trimethyloxolan-2-one?
The canonical SMILES for (3R,4S,5S)-3,4,5-trimethyloxolan-2-one is C[C@@H]1[C@H](C)OC(=O)[C@@H]1C.
What is the InChIKey of (3R,4S,5S)-3,4,5-trimethyloxolan-2-one?
The InChIKey is JZIORVLQWOYSTQ-JKUQZMGJSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-5(2)7(8)9-6(4)3/h4-6H,1-3H3/t4-,5+,6-/m0/s1.
What are the key properties of (3R,4S,5S)-3,4,5-trimethyloxolan-2-one?
(3R,4S,5S)-3,4,5-trimethyloxolan-2-one has a molecular weight of 128.17 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3,4,5-trimethyloxolan-2-one is sourced from PubChem (CID 100938649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).