(3R,4R,5S)-4-hydroxy-5-methyl-3-(5-methylhexyl)oxolan-2-one

C12H22O3 — CID 15379000

IUPAC(3R,4R,5S)-4-hydroxy-5-methyl-3-(5-methylhexyl)oxolan-2-one
SMILESCC(C)CCCC[C@H]1C(=O)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C12H22O3/c1-8(2)6-4-5-7-10-11(13)9(3)15-12(10)14/h8-11,13H,4-7H2,1-3H3/t9-,10+,11-/m0/s1
InChIKeyGDTDLFVRRJOGFD-AXFHLTTASA-N
MW214.30 g/mol
LogP2.13
Rot. Bonds5

About (3R,4R,5S)-4-hydroxy-5-methyl-3-(5-methylhexyl)oxolan-2-one

(3R,4R,5S)-4-hydroxy-5-methyl-3-(5-methylhexyl)oxolan-2-one (PubChem CID 15379000) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (3R,4R,5S)-4-hydroxy-5-methyl-3-(5-methylhexyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-4-hydroxy-5-methyl-3-(5-methylhexyl)oxolan-2-one
PubChem CID15379000
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(3R,4R,5S)-4-hydroxy-5-methyl-3-(5-methylhexyl)oxolan-2-one
SMILESCC(C)CCCC[C@H]1C(=O)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C12H22O3/c1-8(2)6-4-5-7-10-11(13)9(3)15-12(10)14/h8-11,13H,4-7H2,1-3H3/t9-,10+,11-/m0/s1
InChIKeyGDTDLFVRRJOGFD-AXFHLTTASA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-hydroxy-5-methyl-3-(5-methylhexyl)oxolan-2-one?
The IUPAC name of (3R,4R,5S)-4-hydroxy-5-methyl-3-(5-methylhexyl)oxolan-2-one (CID 15379000) is (3R,4R,5S)-4-hydroxy-5-methyl-3-(5-methylhexyl)oxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-4-hydroxy-5-methyl-3-(5-methylhexyl)oxolan-2-one?
The canonical SMILES for (3R,4R,5S)-4-hydroxy-5-methyl-3-(5-methylhexyl)oxolan-2-one is CC(C)CCCC[C@H]1C(=O)O[C@@H](C)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-4-hydroxy-5-methyl-3-(5-methylhexyl)oxolan-2-one?
The InChIKey is GDTDLFVRRJOGFD-AXFHLTTASA-N. The full InChI is InChI=1S/C12H22O3/c1-8(2)6-4-5-7-10-11(13)9(3)15-12(10)14/h8-11,13H,4-7H2,1-3H3/t9-,10+,11-/m0/s1.
What are the key properties of (3R,4R,5S)-4-hydroxy-5-methyl-3-(5-methylhexyl)oxolan-2-one?
(3R,4R,5S)-4-hydroxy-5-methyl-3-(5-methylhexyl)oxolan-2-one has a molecular weight of 214.30 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-hydroxy-5-methyl-3-(5-methylhexyl)oxolan-2-one is sourced from PubChem (CID 15379000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).