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

C13H16O4 — CID 10354084

IUPAC(2R,3R,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one
SMILESC/C=C/[C@@H]1OC(=O)C2=C[C@@H](O)[C@@H](/C=C/C)O[C@H]21
InChIInChI=1S/C13H16O4/c1-3-5-10-9(14)7-8-12(16-10)11(6-4-2)17-13(8)15/h3-7,9-12,14H,1-2H3/b5-3+,6-4+/t9-,10-,11+,12-/m1/s1
InChIKeyQXZDESIVIREXNJ-XQJSVKFYSA-N
MW236.27 g/mol
LogP1.12
Rot. Bonds2

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

(2R,3R,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one (PubChem CID 10354084) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2R,3R,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one.

Molecular Properties

Compound Name(2R,3R,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one
PubChem CID10354084
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(2R,3R,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one
SMILESC/C=C/[C@@H]1OC(=O)C2=C[C@@H](O)[C@@H](/C=C/C)O[C@H]21
InChIInChI=1S/C13H16O4/c1-3-5-10-9(14)7-8-12(16-10)11(6-4-2)17-13(8)15/h3-7,9-12,14H,1-2H3/b5-3+,6-4+/t9-,10-,11+,12-/m1/s1
InChIKeyQXZDESIVIREXNJ-XQJSVKFYSA-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 (2R,3R,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one?
The IUPAC name of (2R,3R,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one (CID 10354084) is (2R,3R,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one.
What is the SMILES notation for (2R,3R,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one?
The canonical SMILES for (2R,3R,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one is C/C=C/[C@@H]1OC(=O)C2=C[C@@H](O)[C@@H](/C=C/C)O[C@H]21.
What is the InChIKey of (2R,3R,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one?
The InChIKey is QXZDESIVIREXNJ-XQJSVKFYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-5-10-9(14)7-8-12(16-10)11(6-4-2)17-13(8)15/h3-7,9-12,14H,1-2H3/b5-3+,6-4+/t9-,10-,11+,12-/m1/s1.
What are the key properties of (2R,3R,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one?
(2R,3R,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-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 (2R,3R,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one is sourced from PubChem (CID 10354084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).