[2-acetyloxy-4-[1-acetyloxy-2-(5,6,7,8-tetramethoxy-3-methyl-4-oxochromen-2-yl)ethyl]phenyl] acetate

C28H30O12 — CID 536880

IUPAC[2-acetyloxy-4-[1-acetyloxy-2-(5,6,7,8-tetramethoxy-3-methyl-4-oxochromen-2-yl)ethyl]phenyl] acetate
SMILESCOc1c(OC)c(OC)c2c(=O)c(C)c(CC(OC(C)=O)c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1OC
InChIInChI=1S/C28H30O12/c1-13-19(40-25-22(23(13)32)24(33-5)26(34-6)28(36-8)27(25)35-7)12-20(38-15(3)30)17-9-10-18(37-14(2)29)21(11-17)39-16(4)31/h9-11,20H,12H2,1-8H3
InChIKeyBQIVPBPYEDRUHQ-UHFFFAOYSA-N
MW558.54 g/mol
LogP3.83
Rot. Bonds10

About [2-acetyloxy-4-[1-acetyloxy-2-(5,6,7,8-tetramethoxy-3-methyl-4-oxochromen-2-yl)ethyl]phenyl] acetate

[2-acetyloxy-4-[1-acetyloxy-2-(5,6,7,8-tetramethoxy-3-methyl-4-oxochromen-2-yl)ethyl]phenyl] acetate (PubChem CID 536880) has the molecular formula C28H30O12 and a molecular weight of 558.54 g/mol. Its IUPAC name is [2-acetyloxy-4-[1-acetyloxy-2-(5,6,7,8-tetramethoxy-3-methyl-4-oxochromen-2-yl)ethyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[1-acetyloxy-2-(5,6,7,8-tetramethoxy-3-methyl-4-oxochromen-2-yl)ethyl]phenyl] acetate
PubChem CID536880
Molecular FormulaC28H30O12
Molecular Weight558.54 g/mol
Exact Mass558.17
IUPAC Name[2-acetyloxy-4-[1-acetyloxy-2-(5,6,7,8-tetramethoxy-3-methyl-4-oxochromen-2-yl)ethyl]phenyl] acetate
SMILESCOc1c(OC)c(OC)c2c(=O)c(C)c(CC(OC(C)=O)c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1OC
InChIInChI=1S/C28H30O12/c1-13-19(40-25-22(23(13)32)24(33-5)26(34-6)28(36-8)27(25)35-7)12-20(38-15(3)30)17-9-10-18(37-14(2)29)21(11-17)39-16(4)31/h9-11,20H,12H2,1-8H3
InChIKeyBQIVPBPYEDRUHQ-UHFFFAOYSA-N
XLogP3.83
TPSA146.03 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-acetyloxy-4-[1-acetyloxy-2-(5,6,7,8-tetramethoxy-3-methyl-4-oxochromen-2-yl)ethyl]phenyl] acetate with MolForge

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5,6,7,8-tetramethoxy-3-methylchromen-4-one
CID 626353
[4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate
CID 539820
[4-[(1R)-2-[acetyl(methyl)amino]-1-acetyloxyethyl]-2-acetyloxyphenyl] acetate
CID 166690540
(6-acetyloxy-3,5,7,8-tetramethoxy-9-oxoxanthen-1-yl) acetate
CID 71326107
[4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate
CID 100971538
[6-acetyloxy-5,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl] acetate
CID 10623735
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
[2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate
CID 100971541
[5-[(1R)-1-amino-2-hydroxyethyl]-2-methoxyphenyl] acetate
CID 66514971
[2-acetyloxy-4-(1-amino-1-oxobutan-2-yl)phenyl] acetate
CID 139641545
[6-acetyloxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate
CID 10742532
[3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2,6-dimethoxy-4-methylphenoxy)propyl] acetate
CID 50909253

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[1-acetyloxy-2-(5,6,7,8-tetramethoxy-3-methyl-4-oxochromen-2-yl)ethyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[1-acetyloxy-2-(5,6,7,8-tetramethoxy-3-methyl-4-oxochromen-2-yl)ethyl]phenyl] acetate (CID 536880) is [2-acetyloxy-4-[1-acetyloxy-2-(5,6,7,8-tetramethoxy-3-methyl-4-oxochromen-2-yl)ethyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[1-acetyloxy-2-(5,6,7,8-tetramethoxy-3-methyl-4-oxochromen-2-yl)ethyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[1-acetyloxy-2-(5,6,7,8-tetramethoxy-3-methyl-4-oxochromen-2-yl)ethyl]phenyl] acetate is COc1c(OC)c(OC)c2c(=O)c(C)c(CC(OC(C)=O)c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1OC.
What is the InChIKey of [2-acetyloxy-4-[1-acetyloxy-2-(5,6,7,8-tetramethoxy-3-methyl-4-oxochromen-2-yl)ethyl]phenyl] acetate?
The InChIKey is BQIVPBPYEDRUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O12/c1-13-19(40-25-22(23(13)32)24(33-5)26(34-6)28(36-8)27(25)35-7)12-20(38-15(3)30)17-9-10-18(37-14(2)29)21(11-17)39-16(4)31/h9-11,20H,12H2,1-8H3.
What are the key properties of [2-acetyloxy-4-[1-acetyloxy-2-(5,6,7,8-tetramethoxy-3-methyl-4-oxochromen-2-yl)ethyl]phenyl] acetate?
[2-acetyloxy-4-[1-acetyloxy-2-(5,6,7,8-tetramethoxy-3-methyl-4-oxochromen-2-yl)ethyl]phenyl] acetate has a molecular weight of 558.54 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[1-acetyloxy-2-(5,6,7,8-tetramethoxy-3-methyl-4-oxochromen-2-yl)ethyl]phenyl] acetate is sourced from PubChem (CID 536880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).