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

C12H14O7 — CID 5358551

IUPACmethyl (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1oc(=O)c(CO)c(OC)c1CO
InChIInChI=1S/C12H14O7/c1-17-10(15)4-3-9-7(5-13)11(18-2)8(6-14)12(16)19-9/h3-4,13-14H,5-6H2,1-2H3/b4-3+
InChIKeyUWAPCCUFQCTXOV-ONEGZZNKSA-N
MW270.24 g/mol
LogP-0.18
Rot. Bonds5

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

methyl (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate (PubChem CID 5358551) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is methyl (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate
PubChem CID5358551
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Namemethyl (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1oc(=O)c(CO)c(OC)c1CO
InChIInChI=1S/C12H14O7/c1-17-10(15)4-3-9-7(5-13)11(18-2)8(6-14)12(16)19-9/h3-4,13-14H,5-6H2,1-2H3/b4-3+
InChIKeyUWAPCCUFQCTXOV-ONEGZZNKSA-N
XLogP-0.18
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 methyl (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate (CID 5358551) is methyl (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate is COC(=O)/C=C/c1oc(=O)c(CO)c(OC)c1CO.
What is the InChIKey of methyl (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate?
The InChIKey is UWAPCCUFQCTXOV-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H14O7/c1-17-10(15)4-3-9-7(5-13)11(18-2)8(6-14)12(16)19-9/h3-4,13-14H,5-6H2,1-2H3/b4-3+.
What are the key properties of methyl (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate?
methyl (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate has a molecular weight of 270.24 g/mol, XLogP of -0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate is sourced from PubChem (CID 5358551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).