5-(3-hydroxypropyl)-2-(oxan-2-yloxymethyl)pyran-4-one;5-(3-hydroxyprop-1-ynyl)-2-(oxan-2-yloxymethyl)pyran-4-one

C28H36O10 — CID 157306279

IUPAC5-(3-hydroxypropyl)-2-(oxan-2-yloxymethyl)pyran-4-one;5-(3-hydroxyprop-1-ynyl)-2-(oxan-2-yloxymethyl)pyran-4-one
SMILESO=c1cc(COC2CCCCO2)occ1C#CCO.O=c1cc(COC2CCCCO2)occ1CCCO
InChIInChI=1S/C14H20O5.C14H16O5/c2*15-6-3-4-11-9-18-12(8-13(11)16)10-19-14-5-1-2-7-17-14/h8-9,14-15H,1-7,10H2;8-9,14-15H,1-2,5-7,10H2
InChIKeyBCMXTIDPCSPCER-UHFFFAOYSA-N
MW532.59 g/mol
LogP2.63
Rot. Bonds9

About 5-(3-hydroxypropyl)-2-(oxan-2-yloxymethyl)pyran-4-one;5-(3-hydroxyprop-1-ynyl)-2-(oxan-2-yloxymethyl)pyran-4-one

5-(3-hydroxypropyl)-2-(oxan-2-yloxymethyl)pyran-4-one;5-(3-hydroxyprop-1-ynyl)-2-(oxan-2-yloxymethyl)pyran-4-one (PubChem CID 157306279) has the molecular formula C28H36O10 and a molecular weight of 532.59 g/mol. Its IUPAC name is 5-(3-hydroxypropyl)-2-(oxan-2-yloxymethyl)pyran-4-one;5-(3-hydroxyprop-1-ynyl)-2-(oxan-2-yloxymethyl)pyran-4-one.

Molecular Properties

Compound Name5-(3-hydroxypropyl)-2-(oxan-2-yloxymethyl)pyran-4-one;5-(3-hydroxyprop-1-ynyl)-2-(oxan-2-yloxymethyl)pyran-4-one
PubChem CID157306279
Molecular FormulaC28H36O10
Molecular Weight532.59 g/mol
Exact Mass532.23
IUPAC Name5-(3-hydroxypropyl)-2-(oxan-2-yloxymethyl)pyran-4-one;5-(3-hydroxyprop-1-ynyl)-2-(oxan-2-yloxymethyl)pyran-4-one
SMILESO=c1cc(COC2CCCCO2)occ1C#CCO.O=c1cc(COC2CCCCO2)occ1CCCO
InChIInChI=1S/C14H20O5.C14H16O5/c2*15-6-3-4-11-9-18-12(8-13(11)16)10-19-14-5-1-2-7-17-14/h8-9,14-15H,1-7,10H2;8-9,14-15H,1-2,5-7,10H2
InChIKeyBCMXTIDPCSPCER-UHFFFAOYSA-N
XLogP2.63
TPSA137.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxypropyl)-2-(oxan-2-yloxymethyl)pyran-4-one;5-(3-hydroxyprop-1-ynyl)-2-(oxan-2-yloxymethyl)pyran-4-one?
The IUPAC name of 5-(3-hydroxypropyl)-2-(oxan-2-yloxymethyl)pyran-4-one;5-(3-hydroxyprop-1-ynyl)-2-(oxan-2-yloxymethyl)pyran-4-one (CID 157306279) is 5-(3-hydroxypropyl)-2-(oxan-2-yloxymethyl)pyran-4-one;5-(3-hydroxyprop-1-ynyl)-2-(oxan-2-yloxymethyl)pyran-4-one.
What is the SMILES notation for 5-(3-hydroxypropyl)-2-(oxan-2-yloxymethyl)pyran-4-one;5-(3-hydroxyprop-1-ynyl)-2-(oxan-2-yloxymethyl)pyran-4-one?
The canonical SMILES for 5-(3-hydroxypropyl)-2-(oxan-2-yloxymethyl)pyran-4-one;5-(3-hydroxyprop-1-ynyl)-2-(oxan-2-yloxymethyl)pyran-4-one is O=c1cc(COC2CCCCO2)occ1C#CCO.O=c1cc(COC2CCCCO2)occ1CCCO.
What is the InChIKey of 5-(3-hydroxypropyl)-2-(oxan-2-yloxymethyl)pyran-4-one;5-(3-hydroxyprop-1-ynyl)-2-(oxan-2-yloxymethyl)pyran-4-one?
The InChIKey is BCMXTIDPCSPCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5.C14H16O5/c2*15-6-3-4-11-9-18-12(8-13(11)16)10-19-14-5-1-2-7-17-14/h8-9,14-15H,1-7,10H2;8-9,14-15H,1-2,5-7,10H2.
What are the key properties of 5-(3-hydroxypropyl)-2-(oxan-2-yloxymethyl)pyran-4-one;5-(3-hydroxyprop-1-ynyl)-2-(oxan-2-yloxymethyl)pyran-4-one?
5-(3-hydroxypropyl)-2-(oxan-2-yloxymethyl)pyran-4-one;5-(3-hydroxyprop-1-ynyl)-2-(oxan-2-yloxymethyl)pyran-4-one has a molecular weight of 532.59 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropyl)-2-(oxan-2-yloxymethyl)pyran-4-one;5-(3-hydroxyprop-1-ynyl)-2-(oxan-2-yloxymethyl)pyran-4-one is sourced from PubChem (CID 157306279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).