(3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one

C9H16O2 — CID 45096004

IUPAC(3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one
SMILESCC(C)[C@H]1OC(=O)[C@@H](C)[C@H]1C
InChIInChI=1S/C9H16O2/c1-5(2)8-6(3)7(4)9(10)11-8/h5-8H,1-4H3/t6-,7+,8-/m1/s1
InChIKeyPCMFQYDBDBUOKY-GJMOJQLCSA-N
MW156.22 g/mol
LogP1.84
Rot. Bonds1

About (3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one

(3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one (PubChem CID 45096004) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one
PubChem CID45096004
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one
SMILESCC(C)[C@H]1OC(=O)[C@@H](C)[C@H]1C
InChIInChI=1S/C9H16O2/c1-5(2)8-6(3)7(4)9(10)11-8/h5-8H,1-4H3/t6-,7+,8-/m1/s1
InChIKeyPCMFQYDBDBUOKY-GJMOJQLCSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one?
The IUPAC name of (3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one (CID 45096004) is (3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one is CC(C)[C@H]1OC(=O)[C@@H](C)[C@H]1C.
What is the InChIKey of (3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one?
The InChIKey is PCMFQYDBDBUOKY-GJMOJQLCSA-N. The full InChI is InChI=1S/C9H16O2/c1-5(2)8-6(3)7(4)9(10)11-8/h5-8H,1-4H3/t6-,7+,8-/m1/s1.
What are the key properties of (3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one?
(3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one is sourced from PubChem (CID 45096004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).