(3S,4R)-3-[(1S)-1-hydroxyhexyl]-4-(hydroxymethyl)oxolan-2-one

C11H20O4 — CID 40565489

IUPAC(3S,4R)-3-[(1S)-1-hydroxyhexyl]-4-(hydroxymethyl)oxolan-2-one
SMILESCCCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO
InChIInChI=1S/C11H20O4/c1-2-3-4-5-9(13)10-8(6-12)7-15-11(10)14/h8-10,12-13H,2-7H2,1H3/t8-,9+,10+/m1/s1
InChIKeyONFPUQOPHZOEKF-UTLUCORTSA-N
MW216.28 g/mol
LogP0.71
Rot. Bonds6

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

(3S,4R)-3-[(1S)-1-hydroxyhexyl]-4-(hydroxymethyl)oxolan-2-one (PubChem CID 40565489) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (3S,4R)-3-[(1S)-1-hydroxyhexyl]-4-(hydroxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[(1S)-1-hydroxyhexyl]-4-(hydroxymethyl)oxolan-2-one
PubChem CID40565489
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(3S,4R)-3-[(1S)-1-hydroxyhexyl]-4-(hydroxymethyl)oxolan-2-one
SMILESCCCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO
InChIInChI=1S/C11H20O4/c1-2-3-4-5-9(13)10-8(6-12)7-15-11(10)14/h8-10,12-13H,2-7H2,1H3/t8-,9+,10+/m1/s1
InChIKeyONFPUQOPHZOEKF-UTLUCORTSA-N
XLogP0.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.71
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,4R)-3-[(1S)-1-hydroxyhexyl]-4-(hydroxymethyl)oxolan-2-one?
The IUPAC name of (3S,4R)-3-[(1S)-1-hydroxyhexyl]-4-(hydroxymethyl)oxolan-2-one (CID 40565489) is (3S,4R)-3-[(1S)-1-hydroxyhexyl]-4-(hydroxymethyl)oxolan-2-one.
What is the SMILES notation for (3S,4R)-3-[(1S)-1-hydroxyhexyl]-4-(hydroxymethyl)oxolan-2-one?
The canonical SMILES for (3S,4R)-3-[(1S)-1-hydroxyhexyl]-4-(hydroxymethyl)oxolan-2-one is CCCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO.
What is the InChIKey of (3S,4R)-3-[(1S)-1-hydroxyhexyl]-4-(hydroxymethyl)oxolan-2-one?
The InChIKey is ONFPUQOPHZOEKF-UTLUCORTSA-N. The full InChI is InChI=1S/C11H20O4/c1-2-3-4-5-9(13)10-8(6-12)7-15-11(10)14/h8-10,12-13H,2-7H2,1H3/t8-,9+,10+/m1/s1.
What are the key properties of (3S,4R)-3-[(1S)-1-hydroxyhexyl]-4-(hydroxymethyl)oxolan-2-one?
(3S,4R)-3-[(1S)-1-hydroxyhexyl]-4-(hydroxymethyl)oxolan-2-one has a molecular weight of 216.28 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(1S)-1-hydroxyhexyl]-4-(hydroxymethyl)oxolan-2-one is sourced from PubChem (CID 40565489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).