(3S,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-6-methylheptyl]oxolan-2-one

C13H24O4 — CID 23427905

IUPAC(3S,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-6-methylheptyl]oxolan-2-one
SMILESCC(C)CCCC[C@@H](O)[C@@H]1C[C@@H](CO)OC1=O
InChIInChI=1S/C13H24O4/c1-9(2)5-3-4-6-12(15)11-7-10(8-14)17-13(11)16/h9-12,14-15H,3-8H2,1-2H3/t10-,11-,12+/m0/s1
InChIKeyVPZJYBYUQWBRKZ-SDDRHHMPSA-N
MW244.33 g/mol
LogP1.49
Rot. Bonds7

About (3S,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-6-methylheptyl]oxolan-2-one

(3S,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-6-methylheptyl]oxolan-2-one (PubChem CID 23427905) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is (3S,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-6-methylheptyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-6-methylheptyl]oxolan-2-one
PubChem CID23427905
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name(3S,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-6-methylheptyl]oxolan-2-one
SMILESCC(C)CCCC[C@@H](O)[C@@H]1C[C@@H](CO)OC1=O
InChIInChI=1S/C13H24O4/c1-9(2)5-3-4-6-12(15)11-7-10(8-14)17-13(11)16/h9-12,14-15H,3-8H2,1-2H3/t10-,11-,12+/m0/s1
InChIKeyVPZJYBYUQWBRKZ-SDDRHHMPSA-N
XLogP1.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3S,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-6-methylheptyl]oxolan-2-one?
The IUPAC name of (3S,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-6-methylheptyl]oxolan-2-one (CID 23427905) is (3S,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-6-methylheptyl]oxolan-2-one.
What is the SMILES notation for (3S,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-6-methylheptyl]oxolan-2-one?
The canonical SMILES for (3S,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-6-methylheptyl]oxolan-2-one is CC(C)CCCC[C@@H](O)[C@@H]1C[C@@H](CO)OC1=O.
What is the InChIKey of (3S,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-6-methylheptyl]oxolan-2-one?
The InChIKey is VPZJYBYUQWBRKZ-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H24O4/c1-9(2)5-3-4-6-12(15)11-7-10(8-14)17-13(11)16/h9-12,14-15H,3-8H2,1-2H3/t10-,11-,12+/m0/s1.
What are the key properties of (3S,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-6-methylheptyl]oxolan-2-one?
(3S,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-6-methylheptyl]oxolan-2-one has a molecular weight of 244.33 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-6-methylheptyl]oxolan-2-one is sourced from PubChem (CID 23427905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).