3-(3-hydroxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl)prop-2-enoic acid

C11H12O6 — CID 123852394

IUPAC3-(3-hydroxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl)prop-2-enoic acid
SMILESCC1OC(=O)C2=CC(O)C(C=CC(=O)O)OC21
InChIInChI=1S/C11H12O6/c1-5-10-6(11(15)16-5)4-7(12)8(17-10)2-3-9(13)14/h2-5,7-8,10,12H,1H3,(H,13,14)
InChIKeyBCXVUJRFPMKNLR-UHFFFAOYSA-N
MW240.21 g/mol
LogP-0.37
Rot. Bonds2

About 3-(3-hydroxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl)prop-2-enoic acid

3-(3-hydroxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl)prop-2-enoic acid (PubChem CID 123852394) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is 3-(3-hydroxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-hydroxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl)prop-2-enoic acid
PubChem CID123852394
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name3-(3-hydroxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl)prop-2-enoic acid
SMILESCC1OC(=O)C2=CC(O)C(C=CC(=O)O)OC21
InChIInChI=1S/C11H12O6/c1-5-10-6(11(15)16-5)4-7(12)8(17-10)2-3-9(13)14/h2-5,7-8,10,12H,1H3,(H,13,14)
InChIKeyBCXVUJRFPMKNLR-UHFFFAOYSA-N
XLogP-0.37
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-hydroxy-2-methyl-5-[(2R,3S)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one
CID 135921651
3-(3-hydroxyoxiran-2-yl)prop-2-enoic acid
CID 123311336
(E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoic acid
CID 70003261
(2S,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-7,7a-dihydrofuro[3,4-b]pyran-3,5-dione
CID 11183379
(3Z,4R,5S)-4-hydroxy-3-(iodomethylidene)-5-methyloxolan-2-one
CID 71528693
3-(5-phenyl-2,5-dihydrofuran-2-yl)prop-2-enoic acid
CID 70199150
methyl (E)-3-[(2S,3S)-3-phenyloxiran-2-yl]prop-2-enoate
CID 11041861
6-(5-hydroxy-6-methyl-3-oxooxan-2-yl)oxyhept-2-enoic acid
CID 123594184
(2R)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 134239353
3-(6-methylcyclohex-3-en-1-yl)prop-2-enoic acid
CID 154122429
(E)-4-(5-hydroxy-2-methyl-1,3-dioxan-4-yl)but-3-en-2-one
CID 130142214
(E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 101375971

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(3-hydroxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl)prop-2-enoic acid (CID 123852394) is 3-(3-hydroxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-hydroxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(3-hydroxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl)prop-2-enoic acid is CC1OC(=O)C2=CC(O)C(C=CC(=O)O)OC21.
What is the InChIKey of 3-(3-hydroxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl)prop-2-enoic acid?
The InChIKey is BCXVUJRFPMKNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-5-10-6(11(15)16-5)4-7(12)8(17-10)2-3-9(13)14/h2-5,7-8,10,12H,1H3,(H,13,14).
What are the key properties of 3-(3-hydroxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl)prop-2-enoic acid?
3-(3-hydroxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl)prop-2-enoic acid has a molecular weight of 240.21 g/mol, XLogP of -0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl)prop-2-enoic acid is sourced from PubChem (CID 123852394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).