3,5-dimethoxy-2-[(5-oxo-3-prop-1-en-2-yl-2H-furan-4-yl)methoxymethyl]cyclohexa-2,5-diene-1,4-dione

C17H18O7 — CID 138984577

IUPAC3,5-dimethoxy-2-[(5-oxo-3-prop-1-en-2-yl-2H-furan-4-yl)methoxymethyl]cyclohexa-2,5-diene-1,4-dione
SMILESC=C(C)C1=C(COCC2=C(OC)C(=O)C(OC)=CC2=O)C(=O)OC1
InChIInChI=1S/C17H18O7/c1-9(2)10-8-24-17(20)11(10)6-23-7-12-13(18)5-14(21-3)15(19)16(12)22-4/h5H,1,6-8H2,2-4H3
InChIKeyKRUUQMYEYWQJLV-UHFFFAOYSA-N
MW334.32 g/mol
LogP1.02
Rot. Bonds7

About 3,5-dimethoxy-2-[(5-oxo-3-prop-1-en-2-yl-2H-furan-4-yl)methoxymethyl]cyclohexa-2,5-diene-1,4-dione

3,5-dimethoxy-2-[(5-oxo-3-prop-1-en-2-yl-2H-furan-4-yl)methoxymethyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 138984577) has the molecular formula C17H18O7 and a molecular weight of 334.32 g/mol. Its IUPAC name is 3,5-dimethoxy-2-[(5-oxo-3-prop-1-en-2-yl-2H-furan-4-yl)methoxymethyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3,5-dimethoxy-2-[(5-oxo-3-prop-1-en-2-yl-2H-furan-4-yl)methoxymethyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID138984577
Molecular FormulaC17H18O7
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name3,5-dimethoxy-2-[(5-oxo-3-prop-1-en-2-yl-2H-furan-4-yl)methoxymethyl]cyclohexa-2,5-diene-1,4-dione
SMILESC=C(C)C1=C(COCC2=C(OC)C(=O)C(OC)=CC2=O)C(=O)OC1
InChIInChI=1S/C17H18O7/c1-9(2)10-8-24-17(20)11(10)6-23-7-12-13(18)5-14(21-3)15(19)16(12)22-4/h5H,1,6-8H2,2-4H3
InChIKeyKRUUQMYEYWQJLV-UHFFFAOYSA-N
XLogP1.02
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

[(4S,6Z,9E,11E)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5-dihydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 132489971
Diethyl 2-[(5-methoxy-4-oxopyran-2-yl)methylidene]propanedioate
CID 1811924
4-methoxy-6-methyl-5-[(E)-5-prop-2-ynoxypent-2-enoyl]pyran-2-one
CID 155521609
methyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate
CID 73054901
(4-Methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate
CID 14545000
Methyl 2-[2-[2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-6-oxopyran-3-yl]acetate
CID 162870635
2,5-Cyclohexadiene-1,4-dione, 2-((acetyloxy)methyl)-3,5-dimethoxy-
CID 148389
ethyl (5Z)-5-[(E)-but-2-enylidene]-2-methyl-4-oxofuran-3-carboxylate
CID 5950836
Ethyl 3-methoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate
CID 102311065
Ethyl 2-hydroxy-4-(4-hydroxy-6-methyl2h-pyran-2-on-3-yl)-4-oxo-2-butenoate
CID 129777126
Methyl 5-methoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate
CID 11116956
Diethyl 6-methoxy-7-oxocyclohepta-1,3,5-triene-1,3-dicarboxylate
CID 15642657

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-2-[(5-oxo-3-prop-1-en-2-yl-2H-furan-4-yl)methoxymethyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3,5-dimethoxy-2-[(5-oxo-3-prop-1-en-2-yl-2H-furan-4-yl)methoxymethyl]cyclohexa-2,5-diene-1,4-dione (CID 138984577) is 3,5-dimethoxy-2-[(5-oxo-3-prop-1-en-2-yl-2H-furan-4-yl)methoxymethyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3,5-dimethoxy-2-[(5-oxo-3-prop-1-en-2-yl-2H-furan-4-yl)methoxymethyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3,5-dimethoxy-2-[(5-oxo-3-prop-1-en-2-yl-2H-furan-4-yl)methoxymethyl]cyclohexa-2,5-diene-1,4-dione is C=C(C)C1=C(COCC2=C(OC)C(=O)C(OC)=CC2=O)C(=O)OC1.
What is the InChIKey of 3,5-dimethoxy-2-[(5-oxo-3-prop-1-en-2-yl-2H-furan-4-yl)methoxymethyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KRUUQMYEYWQJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O7/c1-9(2)10-8-24-17(20)11(10)6-23-7-12-13(18)5-14(21-3)15(19)16(12)22-4/h5H,1,6-8H2,2-4H3.
What are the key properties of 3,5-dimethoxy-2-[(5-oxo-3-prop-1-en-2-yl-2H-furan-4-yl)methoxymethyl]cyclohexa-2,5-diene-1,4-dione?
3,5-dimethoxy-2-[(5-oxo-3-prop-1-en-2-yl-2H-furan-4-yl)methoxymethyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 334.32 g/mol, XLogP of 1.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-2-[(5-oxo-3-prop-1-en-2-yl-2H-furan-4-yl)methoxymethyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 138984577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).