(8-acetyloxy-4-hydroxy-4-methoxy-3-phenyl-2,3-dihydrochromen-7-yl) acetate;[4-(7,8-diacetyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate

C41H40O15 — CID 70111774

IUPAC(8-acetyloxy-4-hydroxy-4-methoxy-3-phenyl-2,3-dihydrochromen-7-yl) acetate;[4-(7,8-diacetyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2COc3c(ccc(OC(C)=O)c3OC(C)=O)C2O)cc1.COC1(O)c2ccc(OC(C)=O)c(OC(C)=O)c2OCC1c1ccccc1
InChIInChI=1S/C21H20O8.C20H20O7/c1-11(22)27-15-6-4-14(5-7-15)17-10-26-20-16(19(17)25)8-9-18(28-12(2)23)21(20)29-13(3)24;1-12(21)26-17-10-9-15-18(19(17)27-13(2)22)25-11-16(20(15,23)24-3)14-7-5-4-6-8-14/h4-9,17,19,25H,10H2,1-3H3;4-10,16,23H,11H2,1-3H3
InChIKeyXJBBORMPOZEOIZ-UHFFFAOYSA-N
MW772.76 g/mol
LogP5.18
Rot. Bonds8

About (8-acetyloxy-4-hydroxy-4-methoxy-3-phenyl-2,3-dihydrochromen-7-yl) acetate;[4-(7,8-diacetyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate

(8-acetyloxy-4-hydroxy-4-methoxy-3-phenyl-2,3-dihydrochromen-7-yl) acetate;[4-(7,8-diacetyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate (PubChem CID 70111774) has the molecular formula C41H40O15 and a molecular weight of 772.76 g/mol. Its IUPAC name is (8-acetyloxy-4-hydroxy-4-methoxy-3-phenyl-2,3-dihydrochromen-7-yl) acetate;[4-(7,8-diacetyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate.

Molecular Properties

Compound Name(8-acetyloxy-4-hydroxy-4-methoxy-3-phenyl-2,3-dihydrochromen-7-yl) acetate;[4-(7,8-diacetyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate
PubChem CID70111774
Molecular FormulaC41H40O15
Molecular Weight772.76 g/mol
Exact Mass772.24
IUPAC Name(8-acetyloxy-4-hydroxy-4-methoxy-3-phenyl-2,3-dihydrochromen-7-yl) acetate;[4-(7,8-diacetyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2COc3c(ccc(OC(C)=O)c3OC(C)=O)C2O)cc1.COC1(O)c2ccc(OC(C)=O)c(OC(C)=O)c2OCC1c1ccccc1
InChIInChI=1S/C21H20O8.C20H20O7/c1-11(22)27-15-6-4-14(5-7-15)17-10-26-20-16(19(17)25)8-9-18(28-12(2)23)21(20)29-13(3)24;1-12(21)26-17-10-9-15-18(19(17)27-13(2)22)25-11-16(20(15,23)24-3)14-7-5-4-6-8-14/h4-9,17,19,25H,10H2,1-3H3;4-10,16,23H,11H2,1-3H3
InChIKeyXJBBORMPOZEOIZ-UHFFFAOYSA-N
XLogP5.18
TPSA199.65 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.76
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8-acetyloxy-4-hydroxy-4-methoxy-3-phenyl-2,3-dihydrochromen-7-yl) acetate;[4-(7,8-diacetyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate?
The IUPAC name of (8-acetyloxy-4-hydroxy-4-methoxy-3-phenyl-2,3-dihydrochromen-7-yl) acetate;[4-(7,8-diacetyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate (CID 70111774) is (8-acetyloxy-4-hydroxy-4-methoxy-3-phenyl-2,3-dihydrochromen-7-yl) acetate;[4-(7,8-diacetyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate.
What is the SMILES notation for (8-acetyloxy-4-hydroxy-4-methoxy-3-phenyl-2,3-dihydrochromen-7-yl) acetate;[4-(7,8-diacetyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate?
The canonical SMILES for (8-acetyloxy-4-hydroxy-4-methoxy-3-phenyl-2,3-dihydrochromen-7-yl) acetate;[4-(7,8-diacetyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate is CC(=O)Oc1ccc(C2COc3c(ccc(OC(C)=O)c3OC(C)=O)C2O)cc1.COC1(O)c2ccc(OC(C)=O)c(OC(C)=O)c2OCC1c1ccccc1.
What is the InChIKey of (8-acetyloxy-4-hydroxy-4-methoxy-3-phenyl-2,3-dihydrochromen-7-yl) acetate;[4-(7,8-diacetyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate?
The InChIKey is XJBBORMPOZEOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O8.C20H20O7/c1-11(22)27-15-6-4-14(5-7-15)17-10-26-20-16(19(17)25)8-9-18(28-12(2)23)21(20)29-13(3)24;1-12(21)26-17-10-9-15-18(19(17)27-13(2)22)25-11-16(20(15,23)24-3)14-7-5-4-6-8-14/h4-9,17,19,25H,10H2,1-3H3;4-10,16,23H,11H2,1-3H3.
What are the key properties of (8-acetyloxy-4-hydroxy-4-methoxy-3-phenyl-2,3-dihydrochromen-7-yl) acetate;[4-(7,8-diacetyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate?
(8-acetyloxy-4-hydroxy-4-methoxy-3-phenyl-2,3-dihydrochromen-7-yl) acetate;[4-(7,8-diacetyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate has a molecular weight of 772.76 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (8-acetyloxy-4-hydroxy-4-methoxy-3-phenyl-2,3-dihydrochromen-7-yl) acetate;[4-(7,8-diacetyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate is sourced from PubChem (CID 70111774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).