(3R,4R)-4-(hydroxymethyl)-3-[(1R)-1-hydroxy-5-methylhexyl]oxolan-2-one

C12H22O4 — CID 15625168

IUPAC(3R,4R)-4-(hydroxymethyl)-3-[(1R)-1-hydroxy-5-methylhexyl]oxolan-2-one
SMILESCC(C)CCC[C@@H](O)[C@@H]1C(=O)OC[C@H]1CO
InChIInChI=1S/C12H22O4/c1-8(2)4-3-5-10(14)11-9(6-13)7-16-12(11)15/h8-11,13-14H,3-7H2,1-2H3/t9-,10-,11-/m1/s1
InChIKeyMZARLLPKPUWXEX-GMTAPVOTSA-N
MW230.30 g/mol
LogP0.96
Rot. Bonds6

About (3R,4R)-4-(hydroxymethyl)-3-[(1R)-1-hydroxy-5-methylhexyl]oxolan-2-one

(3R,4R)-4-(hydroxymethyl)-3-[(1R)-1-hydroxy-5-methylhexyl]oxolan-2-one (PubChem CID 15625168) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (3R,4R)-4-(hydroxymethyl)-3-[(1R)-1-hydroxy-5-methylhexyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,4R)-4-(hydroxymethyl)-3-[(1R)-1-hydroxy-5-methylhexyl]oxolan-2-one
PubChem CID15625168
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(3R,4R)-4-(hydroxymethyl)-3-[(1R)-1-hydroxy-5-methylhexyl]oxolan-2-one
SMILESCC(C)CCC[C@@H](O)[C@@H]1C(=O)OC[C@H]1CO
InChIInChI=1S/C12H22O4/c1-8(2)4-3-5-10(14)11-9(6-13)7-16-12(11)15/h8-11,13-14H,3-7H2,1-2H3/t9-,10-,11-/m1/s1
InChIKeyMZARLLPKPUWXEX-GMTAPVOTSA-N
XLogP0.96
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11041455
Virginiamycin butanolide C
CID 131000
(1R,4S)-7-Oxa-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid monopropyl ester
CID 44291989
Mkn-004D
CID 10888662
(3R,4R,5S)-3-butyl-4-hydroxy-5-methyloxolan-2-one
CID 11805213
Bonactin
CID 11741721
(2R)-2-((2R,5S)-5-((2S)-2-Hydroxybutyl)oxolan-2-YL)propanoic acid
CID 11053074
2-Carboxy-4-dodecanolide
CID 85931447
7-Oxa-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid monopropyl ester
CID 44271372
2,3-Dihydroxypropyl 2-[5-(2-oxopropyl)oxolan-2-yl]propanoate
CID 44715247
(3R,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11745340
(3S,4R,5R)-4-hydroxy-3-icosyl-5-methyloxolan-2-one
CID 155566481

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(hydroxymethyl)-3-[(1R)-1-hydroxy-5-methylhexyl]oxolan-2-one?
The IUPAC name of (3R,4R)-4-(hydroxymethyl)-3-[(1R)-1-hydroxy-5-methylhexyl]oxolan-2-one (CID 15625168) is (3R,4R)-4-(hydroxymethyl)-3-[(1R)-1-hydroxy-5-methylhexyl]oxolan-2-one.
What is the SMILES notation for (3R,4R)-4-(hydroxymethyl)-3-[(1R)-1-hydroxy-5-methylhexyl]oxolan-2-one?
The canonical SMILES for (3R,4R)-4-(hydroxymethyl)-3-[(1R)-1-hydroxy-5-methylhexyl]oxolan-2-one is CC(C)CCC[C@@H](O)[C@@H]1C(=O)OC[C@H]1CO.
What is the InChIKey of (3R,4R)-4-(hydroxymethyl)-3-[(1R)-1-hydroxy-5-methylhexyl]oxolan-2-one?
The InChIKey is MZARLLPKPUWXEX-GMTAPVOTSA-N. The full InChI is InChI=1S/C12H22O4/c1-8(2)4-3-5-10(14)11-9(6-13)7-16-12(11)15/h8-11,13-14H,3-7H2,1-2H3/t9-,10-,11-/m1/s1.
What are the key properties of (3R,4R)-4-(hydroxymethyl)-3-[(1R)-1-hydroxy-5-methylhexyl]oxolan-2-one?
(3R,4R)-4-(hydroxymethyl)-3-[(1R)-1-hydroxy-5-methylhexyl]oxolan-2-one has a molecular weight of 230.30 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(hydroxymethyl)-3-[(1R)-1-hydroxy-5-methylhexyl]oxolan-2-one is sourced from PubChem (CID 15625168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).