[3-acetyloxy-4-(4-methoxy-7,7-dimethylfuro[3,2-g]chromen-2-yl)phenyl] acetate

C24H22O7 — CID 163028461

IUPAC[3-acetyloxy-4-(4-methoxy-7,7-dimethylfuro[3,2-g]chromen-2-yl)phenyl] acetate
SMILESCOc1c2c(cc3oc(-c4ccc(OC(C)=O)cc4OC(C)=O)cc13)OC(C)(C)C=C2
InChIInChI=1S/C24H22O7/c1-13(25)28-15-6-7-16(19(10-15)29-14(2)26)20-11-18-21(30-20)12-22-17(23(18)27-5)8-9-24(3,4)31-22/h6-12H,1-5H3
InChIKeyZESBXWGYLACNBK-UHFFFAOYSA-N
MW422.43 g/mol
LogP5.14
Rot. Bonds4

About [3-acetyloxy-4-(4-methoxy-7,7-dimethylfuro[3,2-g]chromen-2-yl)phenyl] acetate

[3-acetyloxy-4-(4-methoxy-7,7-dimethylfuro[3,2-g]chromen-2-yl)phenyl] acetate (PubChem CID 163028461) has the molecular formula C24H22O7 and a molecular weight of 422.43 g/mol. Its IUPAC name is [3-acetyloxy-4-(4-methoxy-7,7-dimethylfuro[3,2-g]chromen-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-4-(4-methoxy-7,7-dimethylfuro[3,2-g]chromen-2-yl)phenyl] acetate
PubChem CID163028461
Molecular FormulaC24H22O7
Molecular Weight422.43 g/mol
Exact Mass422.14
IUPAC Name[3-acetyloxy-4-(4-methoxy-7,7-dimethylfuro[3,2-g]chromen-2-yl)phenyl] acetate
SMILESCOc1c2c(cc3oc(-c4ccc(OC(C)=O)cc4OC(C)=O)cc13)OC(C)(C)C=C2
InChIInChI=1S/C24H22O7/c1-13(25)28-15-6-7-16(19(10-15)29-14(2)26)20-11-18-21(30-20)12-22-17(23(18)27-5)8-9-24(3,4)31-22/h6-12H,1-5H3
InChIKeyZESBXWGYLACNBK-UHFFFAOYSA-N
XLogP5.14
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.43
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-acetyloxy-4-(5-acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate
CID 15082180
1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)ethanone
CID 66573258
1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone
CID 10879004
4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one
CID 11292723
(6-acetyl-2,2-dimethylchromen-5-yl) acetate
CID 162951359
(6-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-12-ium-7-yl) acetate perchlorate
CID 6453629
7-hydroxy-5-methoxy-8-(4-methoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
CID 163039126
7-(4-methoxyphenyl)-2,2-dimethylpyrano[4,3-b]pyran-5-one
CID 11087308
3-hydroxy-7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
CID 4587968
(3E,5Z)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-3,6-dimethylocta-3,5,7-trien-1-one
CID 130368831
(2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzoate
CID 89257218
(3,4-dimethoxyphenyl) acetate
CID 593001

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-(4-methoxy-7,7-dimethylfuro[3,2-g]chromen-2-yl)phenyl] acetate?
The IUPAC name of [3-acetyloxy-4-(4-methoxy-7,7-dimethylfuro[3,2-g]chromen-2-yl)phenyl] acetate (CID 163028461) is [3-acetyloxy-4-(4-methoxy-7,7-dimethylfuro[3,2-g]chromen-2-yl)phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-4-(4-methoxy-7,7-dimethylfuro[3,2-g]chromen-2-yl)phenyl] acetate?
The canonical SMILES for [3-acetyloxy-4-(4-methoxy-7,7-dimethylfuro[3,2-g]chromen-2-yl)phenyl] acetate is COc1c2c(cc3oc(-c4ccc(OC(C)=O)cc4OC(C)=O)cc13)OC(C)(C)C=C2.
What is the InChIKey of [3-acetyloxy-4-(4-methoxy-7,7-dimethylfuro[3,2-g]chromen-2-yl)phenyl] acetate?
The InChIKey is ZESBXWGYLACNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O7/c1-13(25)28-15-6-7-16(19(10-15)29-14(2)26)20-11-18-21(30-20)12-22-17(23(18)27-5)8-9-24(3,4)31-22/h6-12H,1-5H3.
What are the key properties of [3-acetyloxy-4-(4-methoxy-7,7-dimethylfuro[3,2-g]chromen-2-yl)phenyl] acetate?
[3-acetyloxy-4-(4-methoxy-7,7-dimethylfuro[3,2-g]chromen-2-yl)phenyl] acetate has a molecular weight of 422.43 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4-(4-methoxy-7,7-dimethylfuro[3,2-g]chromen-2-yl)phenyl] acetate is sourced from PubChem (CID 163028461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).