[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-acetyloxybenzoate

C23H20O7 — CID 53491952

IUPAC[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C
InChIInChI=1S/C23H20O7/c1-13(24)27-17-7-5-4-6-16(17)22(26)29-20-11-15-10-14-8-9-21(25)28-18(14)12-19(15)30-23(20,2)3/h4-10,12,20H,11H2,1-3H3/t20-/m0/s1
InChIKeyAEGJFZGIZDEIBK-FQEVSTJZSA-N
MW408.41 g/mol
LogP3.66
Rot. Bonds3

About [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-acetyloxybenzoate

[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-acetyloxybenzoate (PubChem CID 53491952) has the molecular formula C23H20O7 and a molecular weight of 408.41 g/mol. Its IUPAC name is [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-acetyloxybenzoate
PubChem CID53491952
Molecular FormulaC23H20O7
Molecular Weight408.41 g/mol
Exact Mass408.12
IUPAC Name[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C
InChIInChI=1S/C23H20O7/c1-13(24)27-17-7-5-4-6-16(17)22(26)29-20-11-15-10-14-8-9-21(25)28-18(14)12-19(15)30-23(20,2)3/h4-10,12,20H,11H2,1-3H3/t20-/m0/s1
InChIKeyAEGJFZGIZDEIBK-FQEVSTJZSA-N
XLogP3.66
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-acetyloxybenzoate?
The IUPAC name of [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-acetyloxybenzoate (CID 53491952) is [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-acetyloxybenzoate.
What is the SMILES notation for [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-acetyloxybenzoate?
The canonical SMILES for [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C.
What is the InChIKey of [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-acetyloxybenzoate?
The InChIKey is AEGJFZGIZDEIBK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H20O7/c1-13(24)27-17-7-5-4-6-16(17)22(26)29-20-11-15-10-14-8-9-21(25)28-18(14)12-19(15)30-23(20,2)3/h4-10,12,20H,11H2,1-3H3/t20-/m0/s1.
What are the key properties of [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-acetyloxybenzoate?
[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-acetyloxybenzoate has a molecular weight of 408.41 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-acetyloxybenzoate is sourced from PubChem (CID 53491952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).