9-benzoyl-3-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-5-phenyl-2,3-dihydrofuro[3,2-g]chromen-7-one

C28H24O7 — CID 162842333

IUPAC9-benzoyl-3-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-5-phenyl-2,3-dihydrofuro[3,2-g]chromen-7-one
SMILESCOc1c2c(c(C(=O)c3ccccc3)c3oc(=O)cc(-c4ccccc4)c13)OC(C(C)(C)O)C2O
InChIInChI=1S/C28H24O7/c1-28(2,32)27-23(31)21-24(33-3)19-17(15-10-6-4-7-11-15)14-18(29)34-25(19)20(26(21)35-27)22(30)16-12-8-5-9-13-16/h4-14,23,27,31-32H,1-3H3
InChIKeyPIVLHMBRCYLGSY-UHFFFAOYSA-N
MW472.49 g/mol
LogP4.26
Rot. Bonds5

About 9-benzoyl-3-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-5-phenyl-2,3-dihydrofuro[3,2-g]chromen-7-one

9-benzoyl-3-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-5-phenyl-2,3-dihydrofuro[3,2-g]chromen-7-one (PubChem CID 162842333) has the molecular formula C28H24O7 and a molecular weight of 472.49 g/mol. Its IUPAC name is 9-benzoyl-3-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-5-phenyl-2,3-dihydrofuro[3,2-g]chromen-7-one.

Molecular Properties

Compound Name9-benzoyl-3-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-5-phenyl-2,3-dihydrofuro[3,2-g]chromen-7-one
PubChem CID162842333
Molecular FormulaC28H24O7
Molecular Weight472.49 g/mol
Exact Mass472.15
IUPAC Name9-benzoyl-3-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-5-phenyl-2,3-dihydrofuro[3,2-g]chromen-7-one
SMILESCOc1c2c(c(C(=O)c3ccccc3)c3oc(=O)cc(-c4ccccc4)c13)OC(C(C)(C)O)C2O
InChIInChI=1S/C28H24O7/c1-28(2,32)27-23(31)21-24(33-3)19-17(15-10-6-4-7-11-15)14-18(29)34-25(19)20(26(21)35-27)22(30)16-12-8-5-9-13-16/h4-14,23,27,31-32H,1-3H3
InChIKeyPIVLHMBRCYLGSY-UHFFFAOYSA-N
XLogP4.26
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-benzoyl-3-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-5-phenyl-2,3-dihydrofuro[3,2-g]chromen-7-one?
The IUPAC name of 9-benzoyl-3-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-5-phenyl-2,3-dihydrofuro[3,2-g]chromen-7-one (CID 162842333) is 9-benzoyl-3-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-5-phenyl-2,3-dihydrofuro[3,2-g]chromen-7-one.
What is the SMILES notation for 9-benzoyl-3-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-5-phenyl-2,3-dihydrofuro[3,2-g]chromen-7-one?
The canonical SMILES for 9-benzoyl-3-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-5-phenyl-2,3-dihydrofuro[3,2-g]chromen-7-one is COc1c2c(c(C(=O)c3ccccc3)c3oc(=O)cc(-c4ccccc4)c13)OC(C(C)(C)O)C2O.
What is the InChIKey of 9-benzoyl-3-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-5-phenyl-2,3-dihydrofuro[3,2-g]chromen-7-one?
The InChIKey is PIVLHMBRCYLGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O7/c1-28(2,32)27-23(31)21-24(33-3)19-17(15-10-6-4-7-11-15)14-18(29)34-25(19)20(26(21)35-27)22(30)16-12-8-5-9-13-16/h4-14,23,27,31-32H,1-3H3.
What are the key properties of 9-benzoyl-3-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-5-phenyl-2,3-dihydrofuro[3,2-g]chromen-7-one?
9-benzoyl-3-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-5-phenyl-2,3-dihydrofuro[3,2-g]chromen-7-one has a molecular weight of 472.49 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzoyl-3-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-5-phenyl-2,3-dihydrofuro[3,2-g]chromen-7-one is sourced from PubChem (CID 162842333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).