[8-[3-(3-formyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)-3-oxopropyl]-5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl] benzoate

C35H28O10 — CID 162922496

IUPAC[8-[3-(3-formyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)-3-oxopropyl]-5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl] benzoate
SMILESCOc1c(C)c(O)c(C(=O)CCc2c(OC(=O)c3ccccc3)c(C)c(O)c3c(=O)cc(-c4ccccc4)oc23)c(O)c1C=O
InChIInChI=1S/C35H28O10/c1-18-29(39)27(31(41)23(17-36)32(18)43-3)24(37)15-14-22-33(45-35(42)21-12-8-5-9-13-21)19(2)30(40)28-25(38)16-26(44-34(22)28)20-10-6-4-7-11-20/h4-13,16-17,39-41H,14-15H2,1-3H3
InChIKeyDJMCTPDECPLANU-UHFFFAOYSA-N
MW608.60 g/mol
LogP6.05
Rot. Bonds9

About [8-[3-(3-formyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)-3-oxopropyl]-5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl] benzoate

[8-[3-(3-formyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)-3-oxopropyl]-5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl] benzoate (PubChem CID 162922496) has the molecular formula C35H28O10 and a molecular weight of 608.60 g/mol. Its IUPAC name is [8-[3-(3-formyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)-3-oxopropyl]-5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl] benzoate.

Molecular Properties

Compound Name[8-[3-(3-formyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)-3-oxopropyl]-5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl] benzoate
PubChem CID162922496
Molecular FormulaC35H28O10
Molecular Weight608.60 g/mol
Exact Mass608.17
IUPAC Name[8-[3-(3-formyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)-3-oxopropyl]-5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl] benzoate
SMILESCOc1c(C)c(O)c(C(=O)CCc2c(OC(=O)c3ccccc3)c(C)c(O)c3c(=O)cc(-c4ccccc4)oc23)c(O)c1C=O
InChIInChI=1S/C35H28O10/c1-18-29(39)27(31(41)23(17-36)32(18)43-3)24(37)15-14-22-33(45-35(42)21-12-8-5-9-13-21)19(2)30(40)28-25(38)16-26(44-34(22)28)20-10-6-4-7-11-20/h4-13,16-17,39-41H,14-15H2,1-3H3
InChIKeyDJMCTPDECPLANU-UHFFFAOYSA-N
XLogP6.05
TPSA160.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.60
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-[3-(3-formyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)-3-oxopropyl]-5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl] benzoate?
The IUPAC name of [8-[3-(3-formyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)-3-oxopropyl]-5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl] benzoate (CID 162922496) is [8-[3-(3-formyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)-3-oxopropyl]-5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl] benzoate.
What is the SMILES notation for [8-[3-(3-formyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)-3-oxopropyl]-5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl] benzoate?
The canonical SMILES for [8-[3-(3-formyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)-3-oxopropyl]-5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl] benzoate is COc1c(C)c(O)c(C(=O)CCc2c(OC(=O)c3ccccc3)c(C)c(O)c3c(=O)cc(-c4ccccc4)oc23)c(O)c1C=O.
What is the InChIKey of [8-[3-(3-formyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)-3-oxopropyl]-5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl] benzoate?
The InChIKey is DJMCTPDECPLANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28O10/c1-18-29(39)27(31(41)23(17-36)32(18)43-3)24(37)15-14-22-33(45-35(42)21-12-8-5-9-13-21)19(2)30(40)28-25(38)16-26(44-34(22)28)20-10-6-4-7-11-20/h4-13,16-17,39-41H,14-15H2,1-3H3.
What are the key properties of [8-[3-(3-formyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)-3-oxopropyl]-5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl] benzoate?
[8-[3-(3-formyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)-3-oxopropyl]-5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl] benzoate has a molecular weight of 608.60 g/mol, XLogP of 6.05, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[3-(3-formyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)-3-oxopropyl]-5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl] benzoate is sourced from PubChem (CID 162922496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).