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

C23H22O5 — CID 50905352

IUPAC[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-phenylpropanoate
SMILESCC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1OC(=O)CCc1ccccc1
InChIInChI=1S/C23H22O5/c1-23(2)20(27-22(25)10-8-15-6-4-3-5-7-15)13-17-12-16-9-11-21(24)26-18(16)14-19(17)28-23/h3-7,9,11-12,14,20H,8,10,13H2,1-2H3/t20-/m0/s1
InChIKeyATJJAHFWOUNLME-FQEVSTJZSA-N
MW378.42 g/mol
LogP4.05
Rot. Bonds4

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

[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-phenylpropanoate (PubChem CID 50905352) has the molecular formula C23H22O5 and a molecular weight of 378.42 g/mol. Its IUPAC name is [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-phenylpropanoate
PubChem CID50905352
Molecular FormulaC23H22O5
Molecular Weight378.42 g/mol
Exact Mass378.15
IUPAC Name[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-phenylpropanoate
SMILESCC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1OC(=O)CCc1ccccc1
InChIInChI=1S/C23H22O5/c1-23(2)20(27-22(25)10-8-15-6-4-3-5-7-15)13-17-12-16-9-11-21(24)26-18(16)14-19(17)28-23/h3-7,9,11-12,14,20H,8,10,13H2,1-2H3/t20-/m0/s1
InChIKeyATJJAHFWOUNLME-FQEVSTJZSA-N
XLogP4.05
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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] 3-phenylpropanoate?
The IUPAC name of [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-phenylpropanoate (CID 50905352) is [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-phenylpropanoate.
What is the SMILES notation for [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-phenylpropanoate?
The canonical SMILES for [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-phenylpropanoate is CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1OC(=O)CCc1ccccc1.
What is the InChIKey of [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-phenylpropanoate?
The InChIKey is ATJJAHFWOUNLME-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22O5/c1-23(2)20(27-22(25)10-8-15-6-4-3-5-7-15)13-17-12-16-9-11-21(24)26-18(16)14-19(17)28-23/h3-7,9,11-12,14,20H,8,10,13H2,1-2H3/t20-/m0/s1.
What are the key properties of [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-phenylpropanoate?
[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-phenylpropanoate has a molecular weight of 378.42 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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] 3-phenylpropanoate is sourced from PubChem (CID 50905352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).