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

C12H22O4 — CID 10036830

IUPAC(3R,4R)-4-(hydroxymethyl)-3-[(1S)-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-OUAUKWLOSA-N
MW230.30 g/mol
LogP0.96
Rot. Bonds6

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

(3R,4R)-4-(hydroxymethyl)-3-[(1S)-1-hydroxy-5-methylhexyl]oxolan-2-one (PubChem CID 10036830) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (3R,4R)-4-(hydroxymethyl)-3-[(1S)-1-hydroxy-5-methylhexyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,4R)-4-(hydroxymethyl)-3-[(1S)-1-hydroxy-5-methylhexyl]oxolan-2-one
PubChem CID10036830
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(3R,4R)-4-(hydroxymethyl)-3-[(1S)-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-OUAUKWLOSA-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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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(hydroxymethyl)-3-[(1S)-1-hydroxy-5-methylhexyl]oxolan-2-one?
The IUPAC name of (3R,4R)-4-(hydroxymethyl)-3-[(1S)-1-hydroxy-5-methylhexyl]oxolan-2-one (CID 10036830) is (3R,4R)-4-(hydroxymethyl)-3-[(1S)-1-hydroxy-5-methylhexyl]oxolan-2-one.
What is the SMILES notation for (3R,4R)-4-(hydroxymethyl)-3-[(1S)-1-hydroxy-5-methylhexyl]oxolan-2-one?
The canonical SMILES for (3R,4R)-4-(hydroxymethyl)-3-[(1S)-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-[(1S)-1-hydroxy-5-methylhexyl]oxolan-2-one?
The InChIKey is MZARLLPKPUWXEX-OUAUKWLOSA-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-[(1S)-1-hydroxy-5-methylhexyl]oxolan-2-one?
(3R,4R)-4-(hydroxymethyl)-3-[(1S)-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-[(1S)-1-hydroxy-5-methylhexyl]oxolan-2-one is sourced from PubChem (CID 10036830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).