3-hydroxy-5,7-bis[(E)-prop-1-enyl]-3,5,7,7a-tetrahydrofuro[3,4-b]pyran-2-one

C13H16O4 — CID 10198594

IUPAC3-hydroxy-5,7-bis[(E)-prop-1-enyl]-3,5,7,7a-tetrahydrofuro[3,4-b]pyran-2-one
SMILESC/C=C/C1OC(/C=C/C)C2OC(=O)C(O)C=C12
InChIInChI=1S/C13H16O4/c1-3-5-10-8-7-9(14)13(15)17-12(8)11(16-10)6-4-2/h3-7,9-12,14H,1-2H3/b5-3+,6-4+
InChIKeyDXYMGZNZFBKDCX-GGWOSOGESA-N
MW236.27 g/mol
LogP1.12
Rot. Bonds2

About 3-hydroxy-5,7-bis[(E)-prop-1-enyl]-3,5,7,7a-tetrahydrofuro[3,4-b]pyran-2-one

3-hydroxy-5,7-bis[(E)-prop-1-enyl]-3,5,7,7a-tetrahydrofuro[3,4-b]pyran-2-one (PubChem CID 10198594) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-hydroxy-5,7-bis[(E)-prop-1-enyl]-3,5,7,7a-tetrahydrofuro[3,4-b]pyran-2-one.

Molecular Properties

Compound Name3-hydroxy-5,7-bis[(E)-prop-1-enyl]-3,5,7,7a-tetrahydrofuro[3,4-b]pyran-2-one
PubChem CID10198594
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-hydroxy-5,7-bis[(E)-prop-1-enyl]-3,5,7,7a-tetrahydrofuro[3,4-b]pyran-2-one
SMILESC/C=C/C1OC(/C=C/C)C2OC(=O)C(O)C=C12
InChIInChI=1S/C13H16O4/c1-3-5-10-8-7-9(14)13(15)17-12(8)11(16-10)6-4-2/h3-7,9-12,14H,1-2H3/b5-3+,6-4+
InChIKeyDXYMGZNZFBKDCX-GGWOSOGESA-N
XLogP1.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.12
H-Bond Donors ≤ 51
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 3-hydroxy-5,7-bis[(E)-prop-1-enyl]-3,5,7,7a-tetrahydrofuro[3,4-b]pyran-2-one?
The IUPAC name of 3-hydroxy-5,7-bis[(E)-prop-1-enyl]-3,5,7,7a-tetrahydrofuro[3,4-b]pyran-2-one (CID 10198594) is 3-hydroxy-5,7-bis[(E)-prop-1-enyl]-3,5,7,7a-tetrahydrofuro[3,4-b]pyran-2-one.
What is the SMILES notation for 3-hydroxy-5,7-bis[(E)-prop-1-enyl]-3,5,7,7a-tetrahydrofuro[3,4-b]pyran-2-one?
The canonical SMILES for 3-hydroxy-5,7-bis[(E)-prop-1-enyl]-3,5,7,7a-tetrahydrofuro[3,4-b]pyran-2-one is C/C=C/C1OC(/C=C/C)C2OC(=O)C(O)C=C12.
What is the InChIKey of 3-hydroxy-5,7-bis[(E)-prop-1-enyl]-3,5,7,7a-tetrahydrofuro[3,4-b]pyran-2-one?
The InChIKey is DXYMGZNZFBKDCX-GGWOSOGESA-N. The full InChI is InChI=1S/C13H16O4/c1-3-5-10-8-7-9(14)13(15)17-12(8)11(16-10)6-4-2/h3-7,9-12,14H,1-2H3/b5-3+,6-4+.
What are the key properties of 3-hydroxy-5,7-bis[(E)-prop-1-enyl]-3,5,7,7a-tetrahydrofuro[3,4-b]pyran-2-one?
3-hydroxy-5,7-bis[(E)-prop-1-enyl]-3,5,7,7a-tetrahydrofuro[3,4-b]pyran-2-one has a molecular weight of 236.27 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,7-bis[(E)-prop-1-enyl]-3,5,7,7a-tetrahydrofuro[3,4-b]pyran-2-one is sourced from PubChem (CID 10198594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).