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

C8H14O3 — CID 92979432

IUPAC(3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one
SMILESCC(C)[C@H]1OC(=O)[C@@H](O)[C@H]1C
InChIInChI=1S/C8H14O3/c1-4(2)7-5(3)6(9)8(10)11-7/h4-7,9H,1-3H3/t5-,6+,7-/m1/s1
InChIKeyPNUCQCDJZMDSBF-DSYKOEDSSA-N
MW158.20 g/mol
LogP0.56
Rot. Bonds1

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

(3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one (PubChem CID 92979432) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one
PubChem CID92979432
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one
SMILESCC(C)[C@H]1OC(=O)[C@@H](O)[C@H]1C
InChIInChI=1S/C8H14O3/c1-4(2)7-5(3)6(9)8(10)11-7/h4-7,9H,1-3H3/t5-,6+,7-/m1/s1
InChIKeyPNUCQCDJZMDSBF-DSYKOEDSSA-N
XLogP0.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one
CID 45096004
(3S,4R,5R)-3-hydroxy-4,5-dimethyloxolan-2-one
CID 130927474
5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one
CID 135159867
4-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-one
CID 13237842
(4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-one
CID 11105821
(2S,3R,3aR,6S,6aS)-3,6-dihydroxy-2-propan-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 59762552
(3R,4S,5S,6S)-4-hydroxy-3,5-dimethyl-6-[(2S)-pent-3-en-2-yl]oxan-2-one
CID 91236556
(5R)-4-hydroxy-5-propan-2-yl-3-prop-2-enyloxolan-2-one
CID 142893830
(3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-one
CID 90338107
(4S,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one
CID 24802183
(3R,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 1149778
(4R,5R)-3,4-dihydroxy-5-(2-methylpropyl)oxolan-2-one
CID 58151972

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one?
The IUPAC name of (3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one (CID 92979432) is (3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one is CC(C)[C@H]1OC(=O)[C@@H](O)[C@H]1C.
What is the InChIKey of (3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one?
The InChIKey is PNUCQCDJZMDSBF-DSYKOEDSSA-N. The full InChI is InChI=1S/C8H14O3/c1-4(2)7-5(3)6(9)8(10)11-7/h4-7,9H,1-3H3/t5-,6+,7-/m1/s1.
What are the key properties of (3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one?
(3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one has a molecular weight of 158.20 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one is sourced from PubChem (CID 92979432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).