[4-[(2S,3S,7R)-4-acetyloxy-3-(2,4-diacetyloxybenzoyl)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydrofuro[3,2-g]chromen-7-yl]phenyl] acetate

C39H32O13 — CID 163066970

IUPAC[4-[(2S,3S,7R)-4-acetyloxy-3-(2,4-diacetyloxybenzoyl)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydrofuro[3,2-g]chromen-7-yl]phenyl] acetate
SMILESCOc1ccc([C@H]2Oc3cc4c(c(OC(C)=O)c3[C@@H]2C(=O)c2ccc(OC(C)=O)cc2OC(C)=O)C(=O)C[C@H](c2ccc(OC(C)=O)cc2)O4)cc1
InChIInChI=1S/C39H32O13/c1-19(40)47-26-12-6-23(7-13-26)30-17-29(44)34-32(51-30)18-33-35(39(34)50-22(4)43)36(38(52-33)24-8-10-25(46-5)11-9-24)37(45)28-15-14-27(48-20(2)41)16-31(28)49-21(3)42/h6-16,18,30,36,38H,17H2,1-5H3/t30-,36-,38-/m1/s1
InChIKeyBBLCTKZKAFXQGF-JZGJMFLZSA-N
MW708.67 g/mol
LogP6.20
Rot. Bonds9

About [4-[(2S,3S,7R)-4-acetyloxy-3-(2,4-diacetyloxybenzoyl)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydrofuro[3,2-g]chromen-7-yl]phenyl] acetate

[4-[(2S,3S,7R)-4-acetyloxy-3-(2,4-diacetyloxybenzoyl)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydrofuro[3,2-g]chromen-7-yl]phenyl] acetate (PubChem CID 163066970) has the molecular formula C39H32O13 and a molecular weight of 708.67 g/mol. Its IUPAC name is [4-[(2S,3S,7R)-4-acetyloxy-3-(2,4-diacetyloxybenzoyl)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydrofuro[3,2-g]chromen-7-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2S,3S,7R)-4-acetyloxy-3-(2,4-diacetyloxybenzoyl)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydrofuro[3,2-g]chromen-7-yl]phenyl] acetate
PubChem CID163066970
Molecular FormulaC39H32O13
Molecular Weight708.67 g/mol
Exact Mass708.18
IUPAC Name[4-[(2S,3S,7R)-4-acetyloxy-3-(2,4-diacetyloxybenzoyl)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydrofuro[3,2-g]chromen-7-yl]phenyl] acetate
SMILESCOc1ccc([C@H]2Oc3cc4c(c(OC(C)=O)c3[C@@H]2C(=O)c2ccc(OC(C)=O)cc2OC(C)=O)C(=O)C[C@H](c2ccc(OC(C)=O)cc2)O4)cc1
InChIInChI=1S/C39H32O13/c1-19(40)47-26-12-6-23(7-13-26)30-17-29(44)34-32(51-30)18-33-35(39(34)50-22(4)43)36(38(52-33)24-8-10-25(46-5)11-9-24)37(45)28-15-14-27(48-20(2)41)16-31(28)49-21(3)42/h6-16,18,30,36,38H,17H2,1-5H3/t30-,36-,38-/m1/s1
InChIKeyBBLCTKZKAFXQGF-JZGJMFLZSA-N
XLogP6.20
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.67
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-[(2S,3S,7R)-4-acetyloxy-3-(2,4-diacetyloxybenzoyl)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydrofuro[3,2-g]chromen-7-yl]phenyl] acetate with MolForge

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Related Compounds

(2S,3S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one
CID 11731251
(2R,3S,7S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one
CID 162943549
[4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate
CID 58051768
[4-[5-acetyloxy-7-methyl-6-(oxan-2-yl)-4-oxo-2,3-dihydrochromen-2-yl]phenyl] acetate
CID 118122111
[5-acetyloxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] acetate
CID 122206932
(3S)-3-(4-methoxyphenyl)-2,3-dihydrobenzo[f]chromen-1-one
CID 102367587
(2R)-5,6-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 163019065
[(2R)-2-(4-tert-butylphenyl)-4-oxo-2,3-dihydrochromen-6-yl] acetate
CID 70138273
(6-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-5-yl) acetate
CID 86015386
5-hydroxy-4-(4-hydroxyphenyl)-8-(4-methoxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione
CID 42607961
[2-acetyloxy-4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate
CID 58051769
(2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 10336604

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3S,7R)-4-acetyloxy-3-(2,4-diacetyloxybenzoyl)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydrofuro[3,2-g]chromen-7-yl]phenyl] acetate?
The IUPAC name of [4-[(2S,3S,7R)-4-acetyloxy-3-(2,4-diacetyloxybenzoyl)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydrofuro[3,2-g]chromen-7-yl]phenyl] acetate (CID 163066970) is [4-[(2S,3S,7R)-4-acetyloxy-3-(2,4-diacetyloxybenzoyl)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydrofuro[3,2-g]chromen-7-yl]phenyl] acetate.
What is the SMILES notation for [4-[(2S,3S,7R)-4-acetyloxy-3-(2,4-diacetyloxybenzoyl)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydrofuro[3,2-g]chromen-7-yl]phenyl] acetate?
The canonical SMILES for [4-[(2S,3S,7R)-4-acetyloxy-3-(2,4-diacetyloxybenzoyl)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydrofuro[3,2-g]chromen-7-yl]phenyl] acetate is COc1ccc([C@H]2Oc3cc4c(c(OC(C)=O)c3[C@@H]2C(=O)c2ccc(OC(C)=O)cc2OC(C)=O)C(=O)C[C@H](c2ccc(OC(C)=O)cc2)O4)cc1.
What is the InChIKey of [4-[(2S,3S,7R)-4-acetyloxy-3-(2,4-diacetyloxybenzoyl)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydrofuro[3,2-g]chromen-7-yl]phenyl] acetate?
The InChIKey is BBLCTKZKAFXQGF-JZGJMFLZSA-N. The full InChI is InChI=1S/C39H32O13/c1-19(40)47-26-12-6-23(7-13-26)30-17-29(44)34-32(51-30)18-33-35(39(34)50-22(4)43)36(38(52-33)24-8-10-25(46-5)11-9-24)37(45)28-15-14-27(48-20(2)41)16-31(28)49-21(3)42/h6-16,18,30,36,38H,17H2,1-5H3/t30-,36-,38-/m1/s1.
What are the key properties of [4-[(2S,3S,7R)-4-acetyloxy-3-(2,4-diacetyloxybenzoyl)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydrofuro[3,2-g]chromen-7-yl]phenyl] acetate?
[4-[(2S,3S,7R)-4-acetyloxy-3-(2,4-diacetyloxybenzoyl)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydrofuro[3,2-g]chromen-7-yl]phenyl] acetate has a molecular weight of 708.67 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3S,7R)-4-acetyloxy-3-(2,4-diacetyloxybenzoyl)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydrofuro[3,2-g]chromen-7-yl]phenyl] acetate is sourced from PubChem (CID 163066970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).