[2-acetyl-4-[(8-acetyl-5,7-diacetyloxy-2,2-dimethylchromen-6-yl)methyl]-3-acetyloxy-5-methoxy-6-methylphenyl] acetate

C32H34O12 — CID 44593368

IUPAC[2-acetyl-4-[(8-acetyl-5,7-diacetyloxy-2,2-dimethylchromen-6-yl)methyl]-3-acetyloxy-5-methoxy-6-methylphenyl] acetate
SMILESCOc1c(C)c(OC(C)=O)c(C(C)=O)c(OC(C)=O)c1Cc1c(OC(C)=O)c2c(c(C(C)=O)c1OC(C)=O)OC(C)(C)C=C2
InChIInChI=1S/C32H34O12/c1-14-26(39-10)22(29(42-19(6)37)24(15(2)33)27(14)40-17(4)35)13-23-28(41-18(5)36)21-11-12-32(8,9)44-31(21)25(16(3)34)30(23)43-20(7)38/h11-12H,13H2,1-10H3
InChIKeySQFFHUBKZKBFSP-UHFFFAOYSA-N
MW610.61 g/mol
LogP4.89
Rot. Bonds9

About [2-acetyl-4-[(8-acetyl-5,7-diacetyloxy-2,2-dimethylchromen-6-yl)methyl]-3-acetyloxy-5-methoxy-6-methylphenyl] acetate

[2-acetyl-4-[(8-acetyl-5,7-diacetyloxy-2,2-dimethylchromen-6-yl)methyl]-3-acetyloxy-5-methoxy-6-methylphenyl] acetate (PubChem CID 44593368) has the molecular formula C32H34O12 and a molecular weight of 610.61 g/mol. Its IUPAC name is [2-acetyl-4-[(8-acetyl-5,7-diacetyloxy-2,2-dimethylchromen-6-yl)methyl]-3-acetyloxy-5-methoxy-6-methylphenyl] acetate.

Molecular Properties

Compound Name[2-acetyl-4-[(8-acetyl-5,7-diacetyloxy-2,2-dimethylchromen-6-yl)methyl]-3-acetyloxy-5-methoxy-6-methylphenyl] acetate
PubChem CID44593368
Molecular FormulaC32H34O12
Molecular Weight610.61 g/mol
Exact Mass610.21
IUPAC Name[2-acetyl-4-[(8-acetyl-5,7-diacetyloxy-2,2-dimethylchromen-6-yl)methyl]-3-acetyloxy-5-methoxy-6-methylphenyl] acetate
SMILESCOc1c(C)c(OC(C)=O)c(C(C)=O)c(OC(C)=O)c1Cc1c(OC(C)=O)c2c(c(C(C)=O)c1OC(C)=O)OC(C)(C)C=C2
InChIInChI=1S/C32H34O12/c1-14-26(39-10)22(29(42-19(6)37)24(15(2)33)27(14)40-17(4)35)13-23-28(41-18(5)36)21-11-12-32(8,9)44-31(21)25(16(3)34)30(23)43-20(7)38/h11-12H,13H2,1-10H3
InChIKeySQFFHUBKZKBFSP-UHFFFAOYSA-N
XLogP4.89
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.61
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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CID 3747
Rottlerin
CID 5281847
Genkwanin
CID 5281617
Sophoraflavanone B
CID 480764
Acacetin
CID 5280442
Bavachinin
CID 10337211
5,7-Dimethoxyflavone
CID 88881
Icaritin
CID 5318980
Efloxate
CID 8395
Morusin
CID 5281671
Sophoraflavanone G
CID 72936
Glabranin
CID 124049

Frequently Asked Questions

What is the IUPAC name of [2-acetyl-4-[(8-acetyl-5,7-diacetyloxy-2,2-dimethylchromen-6-yl)methyl]-3-acetyloxy-5-methoxy-6-methylphenyl] acetate?
The IUPAC name of [2-acetyl-4-[(8-acetyl-5,7-diacetyloxy-2,2-dimethylchromen-6-yl)methyl]-3-acetyloxy-5-methoxy-6-methylphenyl] acetate (CID 44593368) is [2-acetyl-4-[(8-acetyl-5,7-diacetyloxy-2,2-dimethylchromen-6-yl)methyl]-3-acetyloxy-5-methoxy-6-methylphenyl] acetate.
What is the SMILES notation for [2-acetyl-4-[(8-acetyl-5,7-diacetyloxy-2,2-dimethylchromen-6-yl)methyl]-3-acetyloxy-5-methoxy-6-methylphenyl] acetate?
The canonical SMILES for [2-acetyl-4-[(8-acetyl-5,7-diacetyloxy-2,2-dimethylchromen-6-yl)methyl]-3-acetyloxy-5-methoxy-6-methylphenyl] acetate is COc1c(C)c(OC(C)=O)c(C(C)=O)c(OC(C)=O)c1Cc1c(OC(C)=O)c2c(c(C(C)=O)c1OC(C)=O)OC(C)(C)C=C2.
What is the InChIKey of [2-acetyl-4-[(8-acetyl-5,7-diacetyloxy-2,2-dimethylchromen-6-yl)methyl]-3-acetyloxy-5-methoxy-6-methylphenyl] acetate?
The InChIKey is SQFFHUBKZKBFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O12/c1-14-26(39-10)22(29(42-19(6)37)24(15(2)33)27(14)40-17(4)35)13-23-28(41-18(5)36)21-11-12-32(8,9)44-31(21)25(16(3)34)30(23)43-20(7)38/h11-12H,13H2,1-10H3.
What are the key properties of [2-acetyl-4-[(8-acetyl-5,7-diacetyloxy-2,2-dimethylchromen-6-yl)methyl]-3-acetyloxy-5-methoxy-6-methylphenyl] acetate?
[2-acetyl-4-[(8-acetyl-5,7-diacetyloxy-2,2-dimethylchromen-6-yl)methyl]-3-acetyloxy-5-methoxy-6-methylphenyl] acetate has a molecular weight of 610.61 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyl-4-[(8-acetyl-5,7-diacetyloxy-2,2-dimethylchromen-6-yl)methyl]-3-acetyloxy-5-methoxy-6-methylphenyl] acetate is sourced from PubChem (CID 44593368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).