[2-[4-[[(3R)-3-ethylheptanoyl]oxymethyl]phenyl]-5,8-dimethoxy-4-oxochromen-7-yl] 4-methylbenzoate

C35H38O8 — CID 162903924

IUPAC[2-[4-[[(3R)-3-ethylheptanoyl]oxymethyl]phenyl]-5,8-dimethoxy-4-oxochromen-7-yl] 4-methylbenzoate
SMILESCCCC[C@@H](CC)CC(=O)OCc1ccc(-c2cc(=O)c3c(OC)cc(OC(=O)c4ccc(C)cc4)c(OC)c3o2)cc1
InChIInChI=1S/C35H38O8/c1-6-8-9-23(7-2)18-31(37)41-21-24-12-16-25(17-13-24)28-19-27(36)32-29(39-4)20-30(33(40-5)34(32)42-28)43-35(38)26-14-10-22(3)11-15-26/h10-17,19-20,23H,6-9,18,21H2,1-5H3/t23-/m1/s1
InChIKeyBPRPQGSVYLIZFM-HSZRJFAPSA-N
MW586.68 g/mol
LogP7.65
Rot. Bonds13

About [2-[4-[[(3R)-3-ethylheptanoyl]oxymethyl]phenyl]-5,8-dimethoxy-4-oxochromen-7-yl] 4-methylbenzoate

[2-[4-[[(3R)-3-ethylheptanoyl]oxymethyl]phenyl]-5,8-dimethoxy-4-oxochromen-7-yl] 4-methylbenzoate (PubChem CID 162903924) has the molecular formula C35H38O8 and a molecular weight of 586.68 g/mol. Its IUPAC name is [2-[4-[[(3R)-3-ethylheptanoyl]oxymethyl]phenyl]-5,8-dimethoxy-4-oxochromen-7-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[4-[[(3R)-3-ethylheptanoyl]oxymethyl]phenyl]-5,8-dimethoxy-4-oxochromen-7-yl] 4-methylbenzoate
PubChem CID162903924
Molecular FormulaC35H38O8
Molecular Weight586.68 g/mol
Exact Mass586.26
IUPAC Name[2-[4-[[(3R)-3-ethylheptanoyl]oxymethyl]phenyl]-5,8-dimethoxy-4-oxochromen-7-yl] 4-methylbenzoate
SMILESCCCC[C@@H](CC)CC(=O)OCc1ccc(-c2cc(=O)c3c(OC)cc(OC(=O)c4ccc(C)cc4)c(OC)c3o2)cc1
InChIInChI=1S/C35H38O8/c1-6-8-9-23(7-2)18-31(37)41-21-24-12-16-25(17-13-24)28-19-27(36)32-29(39-4)20-30(33(40-5)34(32)42-28)43-35(38)26-14-10-22(3)11-15-26/h10-17,19-20,23H,6-9,18,21H2,1-5H3/t23-/m1/s1
InChIKeyBPRPQGSVYLIZFM-HSZRJFAPSA-N
XLogP7.65
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[[(3R)-3-ethylheptanoyl]oxymethyl]phenyl]-5,8-dimethoxy-4-oxochromen-7-yl] 4-methylbenzoate?
The IUPAC name of [2-[4-[[(3R)-3-ethylheptanoyl]oxymethyl]phenyl]-5,8-dimethoxy-4-oxochromen-7-yl] 4-methylbenzoate (CID 162903924) is [2-[4-[[(3R)-3-ethylheptanoyl]oxymethyl]phenyl]-5,8-dimethoxy-4-oxochromen-7-yl] 4-methylbenzoate.
What is the SMILES notation for [2-[4-[[(3R)-3-ethylheptanoyl]oxymethyl]phenyl]-5,8-dimethoxy-4-oxochromen-7-yl] 4-methylbenzoate?
The canonical SMILES for [2-[4-[[(3R)-3-ethylheptanoyl]oxymethyl]phenyl]-5,8-dimethoxy-4-oxochromen-7-yl] 4-methylbenzoate is CCCC[C@@H](CC)CC(=O)OCc1ccc(-c2cc(=O)c3c(OC)cc(OC(=O)c4ccc(C)cc4)c(OC)c3o2)cc1.
What is the InChIKey of [2-[4-[[(3R)-3-ethylheptanoyl]oxymethyl]phenyl]-5,8-dimethoxy-4-oxochromen-7-yl] 4-methylbenzoate?
The InChIKey is BPRPQGSVYLIZFM-HSZRJFAPSA-N. The full InChI is InChI=1S/C35H38O8/c1-6-8-9-23(7-2)18-31(37)41-21-24-12-16-25(17-13-24)28-19-27(36)32-29(39-4)20-30(33(40-5)34(32)42-28)43-35(38)26-14-10-22(3)11-15-26/h10-17,19-20,23H,6-9,18,21H2,1-5H3/t23-/m1/s1.
What are the key properties of [2-[4-[[(3R)-3-ethylheptanoyl]oxymethyl]phenyl]-5,8-dimethoxy-4-oxochromen-7-yl] 4-methylbenzoate?
[2-[4-[[(3R)-3-ethylheptanoyl]oxymethyl]phenyl]-5,8-dimethoxy-4-oxochromen-7-yl] 4-methylbenzoate has a molecular weight of 586.68 g/mol, XLogP of 7.65, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[(3R)-3-ethylheptanoyl]oxymethyl]phenyl]-5,8-dimethoxy-4-oxochromen-7-yl] 4-methylbenzoate is sourced from PubChem (CID 162903924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).