3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one

C11H14O6 — CID 51136264

IUPAC3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one
SMILESC/C=C/C1OC2=C(C(=O)OC2(C)O)C(O)C1O
InChIInChI=1S/C11H14O6/c1-3-4-5-7(12)8(13)6-9(16-5)11(2,15)17-10(6)14/h3-5,7-8,12-13,15H,1-2H3/b4-3+
InChIKeyHKZCFYIVMLZKKX-ONEGZZNKSA-N
MW242.23 g/mol
LogP-0.80
Rot. Bonds1

About 3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one

3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one (PubChem CID 51136264) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one.

Molecular Properties

Compound Name3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one
PubChem CID51136264
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one
SMILESC/C=C/C1OC2=C(C(=O)OC2(C)O)C(O)C1O
InChIInChI=1S/C11H14O6/c1-3-4-5-7(12)8(13)6-9(16-5)11(2,15)17-10(6)14/h3-5,7-8,12-13,15H,1-2H3/b4-3+
InChIKeyHKZCFYIVMLZKKX-ONEGZZNKSA-N
XLogP-0.80
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one?
The IUPAC name of 3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one (CID 51136264) is 3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one.
What is the SMILES notation for 3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one?
The canonical SMILES for 3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one is C/C=C/C1OC2=C(C(=O)OC2(C)O)C(O)C1O.
What is the InChIKey of 3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one?
The InChIKey is HKZCFYIVMLZKKX-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H14O6/c1-3-4-5-7(12)8(13)6-9(16-5)11(2,15)17-10(6)14/h3-5,7-8,12-13,15H,1-2H3/b4-3+.
What are the key properties of 3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one?
3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one has a molecular weight of 242.23 g/mol, XLogP of -0.80, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one is sourced from PubChem (CID 51136264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).