(3S,4S,5R,6S)-4-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one

C20H36O8 — CID 139091020

IUPAC(3S,4S,5R,6S)-4-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one
SMILESC[C@@H]1[C@H](O)[C@H](C)C(=O)O[C@H]1[C@@H](C)CO.C[C@@H]1[C@H](O)[C@H](C)C(=O)O[C@H]1[C@@H](C)CO
InChIInChI=1S/2C10H18O4/c2*1-5(4-11)9-6(2)8(12)7(3)10(13)14-9/h2*5-9,11-12H,4H2,1-3H3/t2*5-,6+,7-,8-,9-/m00/s1
InChIKeyUEPCJGPHOGZUFJ-CQNDFUDKSA-N
MW404.50 g/mol
LogP0.35
Rot. Bonds4

About (3S,4S,5R,6S)-4-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one

(3S,4S,5R,6S)-4-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one (PubChem CID 139091020) has the molecular formula C20H36O8 and a molecular weight of 404.50 g/mol. Its IUPAC name is (3S,4S,5R,6S)-4-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3S,4S,5R,6S)-4-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one
PubChem CID139091020
Molecular FormulaC20H36O8
Molecular Weight404.50 g/mol
Exact Mass404.24
IUPAC Name(3S,4S,5R,6S)-4-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one
SMILESC[C@@H]1[C@H](O)[C@H](C)C(=O)O[C@H]1[C@@H](C)CO.C[C@@H]1[C@H](O)[C@H](C)C(=O)O[C@H]1[C@@H](C)CO
InChIInChI=1S/2C10H18O4/c2*1-5(4-11)9-6(2)8(12)7(3)10(13)14-9/h2*5-9,11-12H,4H2,1-3H3/t2*5-,6+,7-,8-,9-/m00/s1
InChIKeyUEPCJGPHOGZUFJ-CQNDFUDKSA-N
XLogP0.35
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,4S,5R,6S)-4-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(-)-6-Deoxyerythronolide B
CID 121904
13-Deethyl-6,12-dideoxy-13-methylerythronolide A
CID 193898
Caylobolide A
CID 11093906
(4R,5R)-4-hydroxy-5-tetradecyloxan-2-one
CID 44401894
[(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
Orlistat (m3)
CID 14607538
(4R,5S)-4-hydroxy-5-tetradecyloxan-2-one
CID 46229556
[(2S,3R,4R,4aS,7R,8S,8aS)-8-acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl] (4S)-4-hydroxyoctanoate
CID 11711622
(3S,4S)-3-Hexyl-4-((2S)-2-hydroxytridecyl)oxetan-2-one
CID 9968521
Prelactone B
CID 11105821

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6S)-4-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one?
The IUPAC name of (3S,4S,5R,6S)-4-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one (CID 139091020) is (3S,4S,5R,6S)-4-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3S,4S,5R,6S)-4-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one?
The canonical SMILES for (3S,4S,5R,6S)-4-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one is C[C@@H]1[C@H](O)[C@H](C)C(=O)O[C@H]1[C@@H](C)CO.C[C@@H]1[C@H](O)[C@H](C)C(=O)O[C@H]1[C@@H](C)CO.
What is the InChIKey of (3S,4S,5R,6S)-4-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one?
The InChIKey is UEPCJGPHOGZUFJ-CQNDFUDKSA-N. The full InChI is InChI=1S/2C10H18O4/c2*1-5(4-11)9-6(2)8(12)7(3)10(13)14-9/h2*5-9,11-12H,4H2,1-3H3/t2*5-,6+,7-,8-,9-/m00/s1.
What are the key properties of (3S,4S,5R,6S)-4-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one?
(3S,4S,5R,6S)-4-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one has a molecular weight of 404.50 g/mol, XLogP of 0.35, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6S)-4-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one is sourced from PubChem (CID 139091020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).