(3R,4R)-4-(hydroxymethyl)-3-(5-methylhexanoyl)oxolan-2-one

C12H20O4 — CID 15109416

IUPAC(3R,4R)-4-(hydroxymethyl)-3-(5-methylhexanoyl)oxolan-2-one
SMILESCC(C)CCCC(=O)[C@@H]1C(=O)OC[C@H]1CO
InChIInChI=1S/C12H20O4/c1-8(2)4-3-5-10(14)11-9(6-13)7-16-12(11)15/h8-9,11,13H,3-7H2,1-2H3/t9-,11-/m1/s1
InChIKeyYSSMVENMLICSMX-MWLCHTKSSA-N
MW228.29 g/mol
LogP1.16
Rot. Bonds6

About (3R,4R)-4-(hydroxymethyl)-3-(5-methylhexanoyl)oxolan-2-one

(3R,4R)-4-(hydroxymethyl)-3-(5-methylhexanoyl)oxolan-2-one (PubChem CID 15109416) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3R,4R)-4-(hydroxymethyl)-3-(5-methylhexanoyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,4R)-4-(hydroxymethyl)-3-(5-methylhexanoyl)oxolan-2-one
PubChem CID15109416
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3R,4R)-4-(hydroxymethyl)-3-(5-methylhexanoyl)oxolan-2-one
SMILESCC(C)CCCC(=O)[C@@H]1C(=O)OC[C@H]1CO
InChIInChI=1S/C12H20O4/c1-8(2)4-3-5-10(14)11-9(6-13)7-16-12(11)15/h8-9,11,13H,3-7H2,1-2H3/t9-,11-/m1/s1
InChIKeyYSSMVENMLICSMX-MWLCHTKSSA-N
XLogP1.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(hydroxymethyl)-3-(7-methyloctanoyl)oxolan-2-one
CID 23241315
(3S,4S)-3-butanoyl-4-(hydroxymethyl)oxolan-2-one
CID 23256733
(3R,4R)-3-(4-methylpentanoyl)-4-(nitromethyl)oxolan-2-one
CID 102031653
(3S,4S)-3-hydroxy-4-(hydroxymethyl)oxolan-2-one
CID 131176445
(3R,4R)-3-amino-4-(hydroxymethyl)oxolan-2-one
CID 146155024
4-hydroxy-5-(hydroxymethyl)-3-(13-methyltetradecanoyl)-3H-furan-2-one
CID 21145936
5-methyl-1-(8-oxabicyclo[3.2.1]octan-3-yl)hexan-1-one
CID 171937897
5-methyl-1-(oxan-2-yl)hexan-1-one
CID 115795492
2,16-dimethylheptadecan-6-one
CID 158111781
1-cyclopentyl-7-methyloctan-1-one
CID 155793674
(1S,5R)-1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 139591555
1-hydroxy-8-methylnonan-4-one
CID 87402189

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(hydroxymethyl)-3-(5-methylhexanoyl)oxolan-2-one?
The IUPAC name of (3R,4R)-4-(hydroxymethyl)-3-(5-methylhexanoyl)oxolan-2-one (CID 15109416) is (3R,4R)-4-(hydroxymethyl)-3-(5-methylhexanoyl)oxolan-2-one.
What is the SMILES notation for (3R,4R)-4-(hydroxymethyl)-3-(5-methylhexanoyl)oxolan-2-one?
The canonical SMILES for (3R,4R)-4-(hydroxymethyl)-3-(5-methylhexanoyl)oxolan-2-one is CC(C)CCCC(=O)[C@@H]1C(=O)OC[C@H]1CO.
What is the InChIKey of (3R,4R)-4-(hydroxymethyl)-3-(5-methylhexanoyl)oxolan-2-one?
The InChIKey is YSSMVENMLICSMX-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H20O4/c1-8(2)4-3-5-10(14)11-9(6-13)7-16-12(11)15/h8-9,11,13H,3-7H2,1-2H3/t9-,11-/m1/s1.
What are the key properties of (3R,4R)-4-(hydroxymethyl)-3-(5-methylhexanoyl)oxolan-2-one?
(3R,4R)-4-(hydroxymethyl)-3-(5-methylhexanoyl)oxolan-2-one has a molecular weight of 228.29 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(hydroxymethyl)-3-(5-methylhexanoyl)oxolan-2-one is sourced from PubChem (CID 15109416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).