[3-(acetyloxymethyl)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]butyl] acetate

C26H30O10 — CID 102022113

IUPAC[3-(acetyloxymethyl)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]butyl] acetate
SMILESCOC1=CC(=CC(COC(C)=O)C(C=C2C=C(OC)C(=O)C(OC)=C2)COC(C)=O)C=C(OC)C1=O
InChIInChI=1S/C26H30O10/c1-15(27)35-13-19(7-17-9-21(31-3)25(29)22(10-17)32-4)20(14-36-16(2)28)8-18-11-23(33-5)26(30)24(12-18)34-6/h7-12,19-20H,13-14H2,1-6H3
InChIKeyMWRNONGHCYDLSJ-UHFFFAOYSA-N
MW502.52 g/mol
LogP2.48
Rot. Bonds11

About [3-(acetyloxymethyl)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]butyl] acetate

[3-(acetyloxymethyl)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]butyl] acetate (PubChem CID 102022113) has the molecular formula C26H30O10 and a molecular weight of 502.52 g/mol. Its IUPAC name is [3-(acetyloxymethyl)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]butyl] acetate.

Molecular Properties

Compound Name[3-(acetyloxymethyl)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]butyl] acetate
PubChem CID102022113
Molecular FormulaC26H30O10
Molecular Weight502.52 g/mol
Exact Mass502.18
IUPAC Name[3-(acetyloxymethyl)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]butyl] acetate
SMILESCOC1=CC(=CC(COC(C)=O)C(C=C2C=C(OC)C(=O)C(OC)=C2)COC(C)=O)C=C(OC)C1=O
InChIInChI=1S/C26H30O10/c1-15(27)35-13-19(7-17-9-21(31-3)25(29)22(10-17)32-4)20(14-36-16(2)28)8-18-11-23(33-5)26(30)24(12-18)34-6/h7-12,19-20H,13-14H2,1-6H3
InChIKeyMWRNONGHCYDLSJ-UHFFFAOYSA-N
XLogP2.48
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [3-(acetyloxymethyl)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]butyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(acetyloxymethyl)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]butyl] acetate?
The IUPAC name of [3-(acetyloxymethyl)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]butyl] acetate (CID 102022113) is [3-(acetyloxymethyl)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]butyl] acetate.
What is the SMILES notation for [3-(acetyloxymethyl)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]butyl] acetate?
The canonical SMILES for [3-(acetyloxymethyl)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]butyl] acetate is COC1=CC(=CC(COC(C)=O)C(C=C2C=C(OC)C(=O)C(OC)=C2)COC(C)=O)C=C(OC)C1=O.
What is the InChIKey of [3-(acetyloxymethyl)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]butyl] acetate?
The InChIKey is MWRNONGHCYDLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O10/c1-15(27)35-13-19(7-17-9-21(31-3)25(29)22(10-17)32-4)20(14-36-16(2)28)8-18-11-23(33-5)26(30)24(12-18)34-6/h7-12,19-20H,13-14H2,1-6H3.
What are the key properties of [3-(acetyloxymethyl)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]butyl] acetate?
[3-(acetyloxymethyl)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]butyl] acetate has a molecular weight of 502.52 g/mol, XLogP of 2.48, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethyl)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]butyl] acetate is sourced from PubChem (CID 102022113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).