(E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid

C11H12O7 — CID 90478175

IUPAC(E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid
SMILESCOc1c(CO)c(/C=C/C(=O)O)oc(=O)c1CO
InChIInChI=1S/C11H12O7/c1-17-10-6(4-12)8(2-3-9(14)15)18-11(16)7(10)5-13/h2-3,12-13H,4-5H2,1H3,(H,14,15)/b3-2+
InChIKeyJKXCQNJJGAVAGA-NSCUHMNNSA-N
MW256.21 g/mol
LogP-0.27
Rot. Bonds5

About (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid

(E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid (PubChem CID 90478175) has the molecular formula C11H12O7 and a molecular weight of 256.21 g/mol. Its IUPAC name is (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid
PubChem CID90478175
Molecular FormulaC11H12O7
Molecular Weight256.21 g/mol
Exact Mass256.06
IUPAC Name(E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid
SMILESCOc1c(CO)c(/C=C/C(=O)O)oc(=O)c1CO
InChIInChI=1S/C11H12O7/c1-17-10-6(4-12)8(2-3-9(14)15)18-11(16)7(10)5-13/h2-3,12-13H,4-5H2,1H3,(H,14,15)/b3-2+
InChIKeyJKXCQNJJGAVAGA-NSCUHMNNSA-N
XLogP-0.27
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid (CID 90478175) is (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid is COc1c(CO)c(/C=C/C(=O)O)oc(=O)c1CO.
What is the InChIKey of (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid?
The InChIKey is JKXCQNJJGAVAGA-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H12O7/c1-17-10-6(4-12)8(2-3-9(14)15)18-11(16)7(10)5-13/h2-3,12-13H,4-5H2,1H3,(H,14,15)/b3-2+.
What are the key properties of (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid?
(E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid has a molecular weight of 256.21 g/mol, XLogP of -0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid is sourced from PubChem (CID 90478175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).