(3S,4R,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-3,5-dimethyloxan-2-one

C9H16O4 — CID 131067436

IUPAC(3S,4R,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-3,5-dimethyloxan-2-one
SMILESC[C@@H]1COC(=O)[C@@](C)([C@H](C)O)[C@@H]1O
InChIInChI=1S/C9H16O4/c1-5-4-13-8(12)9(3,6(2)10)7(5)11/h5-7,10-11H,4H2,1-3H3/t5-,6+,7-,9+/m1/s1
InChIKeyIHUUMRYSJMPTIN-AYHNYZOXSA-N
MW188.22 g/mol
LogP-0.07
Rot. Bonds1

About (3S,4R,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-3,5-dimethyloxan-2-one

(3S,4R,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-3,5-dimethyloxan-2-one (PubChem CID 131067436) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (3S,4R,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-3,5-dimethyloxan-2-one
PubChem CID131067436
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(3S,4R,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-3,5-dimethyloxan-2-one
SMILESC[C@@H]1COC(=O)[C@@](C)([C@H](C)O)[C@@H]1O
InChIInChI=1S/C9H16O4/c1-5-4-13-8(12)9(3,6(2)10)7(5)11/h5-7,10-11H,4H2,1-3H3/t5-,6+,7-,9+/m1/s1
InChIKeyIHUUMRYSJMPTIN-AYHNYZOXSA-N
XLogP-0.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4R,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-3,5-dimethyloxan-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-Methyloxane-3-carboxylic acid
CID 60078993
(4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one
CID 11424727
3-Ethyloxane-3-carboxylic acid
CID 63013275
2-Ethyloxane-3-carboxylic acid
CID 79368598
(2R,3S,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-hydroxy-2-methylpentanoic acid
CID 14414869
methyl 2-[(2R,3S,4S)-4-hydroxy-3-[(1S)-1-hydroxyethyl]oxan-2-yl]acetate
CID 102325630
tert-butyl (3R,4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate
CID 134861767
methyl (4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate
CID 134862961
(3S,4S,5R,6R)-4-hydroxy-6-(2-hydroxyethyl)-3,5-dimethyloxan-2-one
CID 134939338
Ethyl 2-fluoro-2-(4-hydroxy-2-methyloxan-4-yl)acetate
CID 79366185
Ethyl 2-fluoro-3-hydroxy-3-(oxan-3-yl)propanoate
CID 79366912
4-Hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid
CID 84792077

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-3,5-dimethyloxan-2-one?
The IUPAC name of (3S,4R,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-3,5-dimethyloxan-2-one (CID 131067436) is (3S,4R,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3S,4R,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-3,5-dimethyloxan-2-one?
The canonical SMILES for (3S,4R,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-3,5-dimethyloxan-2-one is C[C@@H]1COC(=O)[C@@](C)([C@H](C)O)[C@@H]1O.
What is the InChIKey of (3S,4R,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-3,5-dimethyloxan-2-one?
The InChIKey is IHUUMRYSJMPTIN-AYHNYZOXSA-N. The full InChI is InChI=1S/C9H16O4/c1-5-4-13-8(12)9(3,6(2)10)7(5)11/h5-7,10-11H,4H2,1-3H3/t5-,6+,7-,9+/m1/s1.
What are the key properties of (3S,4R,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-3,5-dimethyloxan-2-one?
(3S,4R,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-3,5-dimethyloxan-2-one has a molecular weight of 188.22 g/mol, XLogP of -0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-3,5-dimethyloxan-2-one is sourced from PubChem (CID 131067436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).