(2S,3S,4R)-3,4-dihydroxy-7-methylidene-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one

C11H12O5 — CID 38354610

IUPAC(2S,3S,4R)-3,4-dihydroxy-7-methylidene-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one
SMILESC=C1OC(=O)C2=C1O[C@@H](/C=C/C)[C@@H](O)[C@@H]2O
InChIInChI=1S/C11H12O5/c1-3-4-6-8(12)9(13)7-10(16-6)5(2)15-11(7)14/h3-4,6,8-9,12-13H,2H2,1H3/b4-3+/t6-,8+,9+/m0/s1
InChIKeyZVRUDYNVKYYNCW-YVUFMKCYSA-N
MW224.21 g/mol
LogP0.01
Rot. Bonds1

About (2S,3S,4R)-3,4-dihydroxy-7-methylidene-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one

(2S,3S,4R)-3,4-dihydroxy-7-methylidene-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one (PubChem CID 38354610) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (2S,3S,4R)-3,4-dihydroxy-7-methylidene-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one.

Molecular Properties

Compound Name(2S,3S,4R)-3,4-dihydroxy-7-methylidene-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one
PubChem CID38354610
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(2S,3S,4R)-3,4-dihydroxy-7-methylidene-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one
SMILESC=C1OC(=O)C2=C1O[C@@H](/C=C/C)[C@@H](O)[C@@H]2O
InChIInChI=1S/C11H12O5/c1-3-4-6-8(12)9(13)7-10(16-6)5(2)15-11(7)14/h3-4,6,8-9,12-13H,2H2,1H3/b4-3+/t6-,8+,9+/m0/s1
InChIKeyZVRUDYNVKYYNCW-YVUFMKCYSA-N
XLogP0.01
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,7S)-3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one
CID 124871935
3-hydroxy-2-prop-1-enyl-2,3-dihydropyran-6-one
CID 78411930
3-hydroxy-4-methyl-2-prop-1-enyl-2H-furan-5-one
CID 112756796
(3E)-3-ethylidene-5-methylidenefuro[3,4-f][2]benzofuran-1,7-dione
CID 144910651
(2S,3S,7S)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,6,7-tetrahydropyrano[2,3-b]pyran-4,5-dione
CID 125041139
4,5,6-trihydroxy-2-methylideneoxan-3-one
CID 90396939
phenyl-[(2R,3S)-3-[(E)-prop-1-enyl]oxiran-2-yl]methanone
CID 131845340
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CID 44593338
(2R,3S,4R)-3-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyran-4-ol
CID 131241498
(3R,5R)-3-hydroxy-5-[(E)-prop-1-enyl]oxolan-2-one
CID 131243627
(3Z,6Z)-3,6-di(ethylidene)-5-hydroxy-1,4-dioxan-2-one
CID 146553663
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CID 162815938

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-3,4-dihydroxy-7-methylidene-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one?
The IUPAC name of (2S,3S,4R)-3,4-dihydroxy-7-methylidene-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one (CID 38354610) is (2S,3S,4R)-3,4-dihydroxy-7-methylidene-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one.
What is the SMILES notation for (2S,3S,4R)-3,4-dihydroxy-7-methylidene-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one?
The canonical SMILES for (2S,3S,4R)-3,4-dihydroxy-7-methylidene-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one is C=C1OC(=O)C2=C1O[C@@H](/C=C/C)[C@@H](O)[C@@H]2O.
What is the InChIKey of (2S,3S,4R)-3,4-dihydroxy-7-methylidene-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one?
The InChIKey is ZVRUDYNVKYYNCW-YVUFMKCYSA-N. The full InChI is InChI=1S/C11H12O5/c1-3-4-6-8(12)9(13)7-10(16-6)5(2)15-11(7)14/h3-4,6,8-9,12-13H,2H2,1H3/b4-3+/t6-,8+,9+/m0/s1.
What are the key properties of (2S,3S,4R)-3,4-dihydroxy-7-methylidene-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one?
(2S,3S,4R)-3,4-dihydroxy-7-methylidene-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one has a molecular weight of 224.21 g/mol, XLogP of 0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-3,4-dihydroxy-7-methylidene-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one is sourced from PubChem (CID 38354610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).