[5-(hydroxymethyl)-4-methoxy-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate

C17H20O8 — CID 10089340

IUPAC[5-(hydroxymethyl)-4-methoxy-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate
SMILESCOC(=O)/C=C/c1oc(=O)c(COC(=O)C=C(C)C)c(OC)c1CO
InChIInChI=1S/C17H20O8/c1-10(2)7-15(20)24-9-12-16(23-4)11(8-18)13(25-17(12)21)5-6-14(19)22-3/h5-7,18H,8-9H2,1-4H3/b6-5+
InChIKeyYVTIJGPTRUSDKT-AATRIKPKSA-N
MW352.34 g/mol
LogP1.34
Rot. Bonds7

About [5-(hydroxymethyl)-4-methoxy-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate

[5-(hydroxymethyl)-4-methoxy-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate (PubChem CID 10089340) has the molecular formula C17H20O8 and a molecular weight of 352.34 g/mol. Its IUPAC name is [5-(hydroxymethyl)-4-methoxy-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate.

Molecular Properties

Compound Name[5-(hydroxymethyl)-4-methoxy-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate
PubChem CID10089340
Molecular FormulaC17H20O8
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name[5-(hydroxymethyl)-4-methoxy-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate
SMILESCOC(=O)/C=C/c1oc(=O)c(COC(=O)C=C(C)C)c(OC)c1CO
InChIInChI=1S/C17H20O8/c1-10(2)7-15(20)24-9-12-16(23-4)11(8-18)13(25-17(12)21)5-6-14(19)22-3/h5-7,18H,8-9H2,1-4H3/b6-5+
InChIKeyYVTIJGPTRUSDKT-AATRIKPKSA-N
XLogP1.34
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-(hydroxymethyl)-4-methoxy-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-4-methoxy-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate?
The IUPAC name of [5-(hydroxymethyl)-4-methoxy-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate (CID 10089340) is [5-(hydroxymethyl)-4-methoxy-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate.
What is the SMILES notation for [5-(hydroxymethyl)-4-methoxy-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate?
The canonical SMILES for [5-(hydroxymethyl)-4-methoxy-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate is COC(=O)/C=C/c1oc(=O)c(COC(=O)C=C(C)C)c(OC)c1CO.
What is the InChIKey of [5-(hydroxymethyl)-4-methoxy-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate?
The InChIKey is YVTIJGPTRUSDKT-AATRIKPKSA-N. The full InChI is InChI=1S/C17H20O8/c1-10(2)7-15(20)24-9-12-16(23-4)11(8-18)13(25-17(12)21)5-6-14(19)22-3/h5-7,18H,8-9H2,1-4H3/b6-5+.
What are the key properties of [5-(hydroxymethyl)-4-methoxy-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate?
[5-(hydroxymethyl)-4-methoxy-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate has a molecular weight of 352.34 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-4-methoxy-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate is sourced from PubChem (CID 10089340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).