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

C11H14O4 — CID 56593441

IUPAC(2R,3R,7R,7aR)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one
SMILESC/C=C/[C@H]1O[C@@H]2C(=C[C@H]1O)C(=O)O[C@@H]2C
InChIInChI=1S/C11H14O4/c1-3-4-9-8(12)5-7-10(15-9)6(2)14-11(7)13/h3-6,8-10,12H,1-2H3/b4-3+/t6-,8-,9-,10+/m1/s1
InChIKeyUNUOWDGIBRAPFZ-JEFCXSPJSA-N
MW210.23 g/mol
LogP0.56
Rot. Bonds1

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

(2R,3R,7R,7aR)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one (PubChem CID 56593441) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (2R,3R,7R,7aR)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one.

Molecular Properties

Compound Name(2R,3R,7R,7aR)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one
PubChem CID56593441
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(2R,3R,7R,7aR)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one
SMILESC/C=C/[C@H]1O[C@@H]2C(=C[C@H]1O)C(=O)O[C@@H]2C
InChIInChI=1S/C11H14O4/c1-3-4-9-8(12)5-7-10(15-9)6(2)14-11(7)13/h3-6,8-10,12H,1-2H3/b4-3+/t6-,8-,9-,10+/m1/s1
InChIKeyUNUOWDGIBRAPFZ-JEFCXSPJSA-N
XLogP0.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.56
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,7R,7aR)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one?
The IUPAC name of (2R,3R,7R,7aR)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one (CID 56593441) is (2R,3R,7R,7aR)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one.
What is the SMILES notation for (2R,3R,7R,7aR)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one?
The canonical SMILES for (2R,3R,7R,7aR)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one is C/C=C/[C@H]1O[C@@H]2C(=C[C@H]1O)C(=O)O[C@@H]2C.
What is the InChIKey of (2R,3R,7R,7aR)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one?
The InChIKey is UNUOWDGIBRAPFZ-JEFCXSPJSA-N. The full InChI is InChI=1S/C11H14O4/c1-3-4-9-8(12)5-7-10(15-9)6(2)14-11(7)13/h3-6,8-10,12H,1-2H3/b4-3+/t6-,8-,9-,10+/m1/s1.
What are the key properties of (2R,3R,7R,7aR)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one?
(2R,3R,7R,7aR)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one has a molecular weight of 210.23 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,7R,7aR)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one is sourced from PubChem (CID 56593441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).