(2R,3S,6S)-2-(hydroxymethyl)-6-(3-methylbutoxy)-3,6-dihydro-2H-pyran-3-ol

C11H20O4 — CID 54580323

IUPAC(2R,3S,6S)-2-(hydroxymethyl)-6-(3-methylbutoxy)-3,6-dihydro-2H-pyran-3-ol
SMILESCC(C)CCO[C@@H]1C=C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C11H20O4/c1-8(2)5-6-14-11-4-3-9(13)10(7-12)15-11/h3-4,8-13H,5-7H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyOEYWINZQTPCTFC-AXFHLTTASA-N
MW216.28 g/mol
LogP0.68
Rot. Bonds5

About (2R,3S,6S)-2-(hydroxymethyl)-6-(3-methylbutoxy)-3,6-dihydro-2H-pyran-3-ol

(2R,3S,6S)-2-(hydroxymethyl)-6-(3-methylbutoxy)-3,6-dihydro-2H-pyran-3-ol (PubChem CID 54580323) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2R,3S,6S)-2-(hydroxymethyl)-6-(3-methylbutoxy)-3,6-dihydro-2H-pyran-3-ol.

Molecular Properties

Compound Name(2R,3S,6S)-2-(hydroxymethyl)-6-(3-methylbutoxy)-3,6-dihydro-2H-pyran-3-ol
PubChem CID54580323
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(2R,3S,6S)-2-(hydroxymethyl)-6-(3-methylbutoxy)-3,6-dihydro-2H-pyran-3-ol
SMILESCC(C)CCO[C@@H]1C=C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C11H20O4/c1-8(2)5-6-14-11-4-3-9(13)10(7-12)15-11/h3-4,8-13H,5-7H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyOEYWINZQTPCTFC-AXFHLTTASA-N
XLogP0.68
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-2-(hydroxymethyl)-6-(3-methylbutoxy)-3,6-dihydro-2H-pyran-3-ol?
The IUPAC name of (2R,3S,6S)-2-(hydroxymethyl)-6-(3-methylbutoxy)-3,6-dihydro-2H-pyran-3-ol (CID 54580323) is (2R,3S,6S)-2-(hydroxymethyl)-6-(3-methylbutoxy)-3,6-dihydro-2H-pyran-3-ol.
What is the SMILES notation for (2R,3S,6S)-2-(hydroxymethyl)-6-(3-methylbutoxy)-3,6-dihydro-2H-pyran-3-ol?
The canonical SMILES for (2R,3S,6S)-2-(hydroxymethyl)-6-(3-methylbutoxy)-3,6-dihydro-2H-pyran-3-ol is CC(C)CCO[C@@H]1C=C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,6S)-2-(hydroxymethyl)-6-(3-methylbutoxy)-3,6-dihydro-2H-pyran-3-ol?
The InChIKey is OEYWINZQTPCTFC-AXFHLTTASA-N. The full InChI is InChI=1S/C11H20O4/c1-8(2)5-6-14-11-4-3-9(13)10(7-12)15-11/h3-4,8-13H,5-7H2,1-2H3/t9-,10+,11-/m0/s1.
What are the key properties of (2R,3S,6S)-2-(hydroxymethyl)-6-(3-methylbutoxy)-3,6-dihydro-2H-pyran-3-ol?
(2R,3S,6S)-2-(hydroxymethyl)-6-(3-methylbutoxy)-3,6-dihydro-2H-pyran-3-ol has a molecular weight of 216.28 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-2-(hydroxymethyl)-6-(3-methylbutoxy)-3,6-dihydro-2H-pyran-3-ol is sourced from PubChem (CID 54580323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).