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

C10H18O4 — CID 46894503

IUPAC(3S,4R,5S,6S)-4-hydroxy-6-(3-hydroxypropyl)-3,5-dimethyloxan-2-one
SMILESC[C@H]1[C@@H](O)[C@H](C)C(=O)O[C@H]1CCCO
InChIInChI=1S/C10H18O4/c1-6-8(4-3-5-11)14-10(13)7(2)9(6)12/h6-9,11-12H,3-5H2,1-2H3/t6-,7+,8+,9-/m1/s1
InChIKeyZFDRZWZRSDEASV-RYPBNFRJSA-N
MW202.25 g/mol
LogP0.32
Rot. Bonds3

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

(3S,4R,5S,6S)-4-hydroxy-6-(3-hydroxypropyl)-3,5-dimethyloxan-2-one (PubChem CID 46894503) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is (3S,4R,5S,6S)-4-hydroxy-6-(3-hydroxypropyl)-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3S,4R,5S,6S)-4-hydroxy-6-(3-hydroxypropyl)-3,5-dimethyloxan-2-one
PubChem CID46894503
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name(3S,4R,5S,6S)-4-hydroxy-6-(3-hydroxypropyl)-3,5-dimethyloxan-2-one
SMILESC[C@H]1[C@@H](O)[C@H](C)C(=O)O[C@H]1CCCO
InChIInChI=1S/C10H18O4/c1-6-8(4-3-5-11)14-10(13)7(2)9(6)12/h6-9,11-12H,3-5H2,1-2H3/t6-,7+,8+,9-/m1/s1
InChIKeyZFDRZWZRSDEASV-RYPBNFRJSA-N
XLogP0.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one
CID 59511089
(3S,4R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 144754191
(3R,4R,5R,6R)-4-hydroxy-3,5,6-trimethyloxan-2-one
CID 58594793
4-butyl-3-methyloxetan-2-one
CID 173294472
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-(3-azidopropyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 59106540
(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3,5-dimethyloxan-2-one
CID 11737786
(3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione
CID 59895546
(3S,4R)-3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-one
CID 143531523
(4S)-3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-one
CID 143150589
14-(chloromethyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 20826742
(3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one
CID 10752571
5-[2-(2-hydroxypropan-2-yloxy)ethyl]-3,4-dimethyloxolan-2-one
CID 163730000

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6S)-4-hydroxy-6-(3-hydroxypropyl)-3,5-dimethyloxan-2-one?
The IUPAC name of (3S,4R,5S,6S)-4-hydroxy-6-(3-hydroxypropyl)-3,5-dimethyloxan-2-one (CID 46894503) is (3S,4R,5S,6S)-4-hydroxy-6-(3-hydroxypropyl)-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3S,4R,5S,6S)-4-hydroxy-6-(3-hydroxypropyl)-3,5-dimethyloxan-2-one?
The canonical SMILES for (3S,4R,5S,6S)-4-hydroxy-6-(3-hydroxypropyl)-3,5-dimethyloxan-2-one is C[C@H]1[C@@H](O)[C@H](C)C(=O)O[C@H]1CCCO.
What is the InChIKey of (3S,4R,5S,6S)-4-hydroxy-6-(3-hydroxypropyl)-3,5-dimethyloxan-2-one?
The InChIKey is ZFDRZWZRSDEASV-RYPBNFRJSA-N. The full InChI is InChI=1S/C10H18O4/c1-6-8(4-3-5-11)14-10(13)7(2)9(6)12/h6-9,11-12H,3-5H2,1-2H3/t6-,7+,8+,9-/m1/s1.
What are the key properties of (3S,4R,5S,6S)-4-hydroxy-6-(3-hydroxypropyl)-3,5-dimethyloxan-2-one?
(3S,4R,5S,6S)-4-hydroxy-6-(3-hydroxypropyl)-3,5-dimethyloxan-2-one has a molecular weight of 202.25 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6S)-4-hydroxy-6-(3-hydroxypropyl)-3,5-dimethyloxan-2-one is sourced from PubChem (CID 46894503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).