4-hydroxy-6-[(E)-prop-1-enyl]-3-(1,2,3-trihydroxybutyl)pyran-2-one

C12H16O6 — CID 139584916

IUPAC4-hydroxy-6-[(E)-prop-1-enyl]-3-(1,2,3-trihydroxybutyl)pyran-2-one
SMILESC/C=C/c1cc(O)c(C(O)C(O)C(C)O)c(=O)o1
InChIInChI=1S/C12H16O6/c1-3-4-7-5-8(14)9(12(17)18-7)11(16)10(15)6(2)13/h3-6,10-11,13-16H,1-2H3/b4-3+
InChIKeyMQOYRGFPFLMMGH-ONEGZZNKSA-N
MW256.25 g/mol
LogP0.15
Rot. Bonds4

About 4-hydroxy-6-[(E)-prop-1-enyl]-3-(1,2,3-trihydroxybutyl)pyran-2-one

4-hydroxy-6-[(E)-prop-1-enyl]-3-(1,2,3-trihydroxybutyl)pyran-2-one (PubChem CID 139584916) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 4-hydroxy-6-[(E)-prop-1-enyl]-3-(1,2,3-trihydroxybutyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[(E)-prop-1-enyl]-3-(1,2,3-trihydroxybutyl)pyran-2-one
PubChem CID139584916
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name4-hydroxy-6-[(E)-prop-1-enyl]-3-(1,2,3-trihydroxybutyl)pyran-2-one
SMILESC/C=C/c1cc(O)c(C(O)C(O)C(C)O)c(=O)o1
InChIInChI=1S/C12H16O6/c1-3-4-7-5-8(14)9(12(17)18-7)11(16)10(15)6(2)13/h3-6,10-11,13-16H,1-2H3/b4-3+
InChIKeyMQOYRGFPFLMMGH-ONEGZZNKSA-N
XLogP0.15
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[(E)-prop-1-enyl]-3-(1,2,3-trihydroxybutyl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-[(E)-prop-1-enyl]-3-(1,2,3-trihydroxybutyl)pyran-2-one (CID 139584916) is 4-hydroxy-6-[(E)-prop-1-enyl]-3-(1,2,3-trihydroxybutyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-[(E)-prop-1-enyl]-3-(1,2,3-trihydroxybutyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-[(E)-prop-1-enyl]-3-(1,2,3-trihydroxybutyl)pyran-2-one is C/C=C/c1cc(O)c(C(O)C(O)C(C)O)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-[(E)-prop-1-enyl]-3-(1,2,3-trihydroxybutyl)pyran-2-one?
The InChIKey is MQOYRGFPFLMMGH-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H16O6/c1-3-4-7-5-8(14)9(12(17)18-7)11(16)10(15)6(2)13/h3-6,10-11,13-16H,1-2H3/b4-3+.
What are the key properties of 4-hydroxy-6-[(E)-prop-1-enyl]-3-(1,2,3-trihydroxybutyl)pyran-2-one?
4-hydroxy-6-[(E)-prop-1-enyl]-3-(1,2,3-trihydroxybutyl)pyran-2-one has a molecular weight of 256.25 g/mol, XLogP of 0.15, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[(E)-prop-1-enyl]-3-(1,2,3-trihydroxybutyl)pyran-2-one is sourced from PubChem (CID 139584916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).