(3S,4S,5R,6R)-4-hydroxy-6-(2-hydroxyethyl)-3,5-dimethyloxan-2-one

C9H16O4 — CID 134939338

IUPAC(3S,4S,5R,6R)-4-hydroxy-6-(2-hydroxyethyl)-3,5-dimethyloxan-2-one
SMILESC[C@@H]1[C@H](O)[C@H](C)C(=O)O[C@@H]1CCO
InChIInChI=1S/C9H16O4/c1-5-7(3-4-10)13-9(12)6(2)8(5)11/h5-8,10-11H,3-4H2,1-2H3/t5-,6-,7+,8-/m0/s1
InChIKeyKQRMERLIDNTSNL-HSNKUXOKSA-N
MW188.22 g/mol
LogP-0.07
Rot. Bonds2

About (3S,4S,5R,6R)-4-hydroxy-6-(2-hydroxyethyl)-3,5-dimethyloxan-2-one

(3S,4S,5R,6R)-4-hydroxy-6-(2-hydroxyethyl)-3,5-dimethyloxan-2-one (PubChem CID 134939338) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (3S,4S,5R,6R)-4-hydroxy-6-(2-hydroxyethyl)-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3S,4S,5R,6R)-4-hydroxy-6-(2-hydroxyethyl)-3,5-dimethyloxan-2-one
PubChem CID134939338
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(3S,4S,5R,6R)-4-hydroxy-6-(2-hydroxyethyl)-3,5-dimethyloxan-2-one
SMILESC[C@@H]1[C@H](O)[C@H](C)C(=O)O[C@@H]1CCO
InChIInChI=1S/C9H16O4/c1-5-7(3-4-10)13-9(12)6(2)8(5)11/h5-8,10-11H,3-4H2,1-2H3/t5-,6-,7+,8-/m0/s1
InChIKeyKQRMERLIDNTSNL-HSNKUXOKSA-N
XLogP-0.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
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

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Related Compounds

(-)-6-Deoxyerythronolide B
CID 121904
Ethyl 4-hydroxycyclohexanecarboxylate
CID 86973
13-Deethyl-6,12-dideoxy-13-methylerythronolide A
CID 193898
trans-Ethyl 2-hydroxycyclohexanecarboxylate
CID 1268212
4-Hydroxy-cyclohexanecarboxylic acid butyl ester
CID 70804341
(4R,5R)-4-hydroxy-5-tetradecyloxan-2-one
CID 44401894
Ethyl 2-hydroxycyclohexane-1-carboxylate
CID 303691
Bourgeanic acid
CID 10905154
[(2S,3R,4R,5R,6R)-2-ethyl-2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-4-yl] (2S,3S,4R)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate
CID 21601898
3-Hexyl-4-((R)-2-hydroxytridecyl)-2-oxetanone, (3S,4S)-
CID 10428248
(3S,4S,6R)-3-Hexyltetrahydro-4-hydroxy-6-undecyl-2H-pyran-2-one
CID 11013671
2-(Oxan-2-yl)propanoic acid
CID 13432019

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6R)-4-hydroxy-6-(2-hydroxyethyl)-3,5-dimethyloxan-2-one?
The IUPAC name of (3S,4S,5R,6R)-4-hydroxy-6-(2-hydroxyethyl)-3,5-dimethyloxan-2-one (CID 134939338) is (3S,4S,5R,6R)-4-hydroxy-6-(2-hydroxyethyl)-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3S,4S,5R,6R)-4-hydroxy-6-(2-hydroxyethyl)-3,5-dimethyloxan-2-one?
The canonical SMILES for (3S,4S,5R,6R)-4-hydroxy-6-(2-hydroxyethyl)-3,5-dimethyloxan-2-one is C[C@@H]1[C@H](O)[C@H](C)C(=O)O[C@@H]1CCO.
What is the InChIKey of (3S,4S,5R,6R)-4-hydroxy-6-(2-hydroxyethyl)-3,5-dimethyloxan-2-one?
The InChIKey is KQRMERLIDNTSNL-HSNKUXOKSA-N. The full InChI is InChI=1S/C9H16O4/c1-5-7(3-4-10)13-9(12)6(2)8(5)11/h5-8,10-11H,3-4H2,1-2H3/t5-,6-,7+,8-/m0/s1.
What are the key properties of (3S,4S,5R,6R)-4-hydroxy-6-(2-hydroxyethyl)-3,5-dimethyloxan-2-one?
(3S,4S,5R,6R)-4-hydroxy-6-(2-hydroxyethyl)-3,5-dimethyloxan-2-one has a molecular weight of 188.22 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6R)-4-hydroxy-6-(2-hydroxyethyl)-3,5-dimethyloxan-2-one is sourced from PubChem (CID 134939338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).