[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(E)-2-phenylethenyl]carbamate;(3S)-2,2-dimethyl-3-[(E)-3-phenylprop-2-enoxy]-3,4-dihydropyrano[3,2-g]chromen-8-one

C46H43NO9 — CID 157229454

IUPAC[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(E)-2-phenylethenyl]carbamate;(3S)-2,2-dimethyl-3-[(E)-3-phenylprop-2-enoxy]-3,4-dihydropyrano[3,2-g]chromen-8-one
SMILESCC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1OC(=O)N/C=C/c1ccccc1.CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1OC/C=C/c1ccccc1
InChIInChI=1S/C23H21NO5.C23H22O4/c1-23(2)20(28-22(26)24-11-10-15-6-4-3-5-7-15)13-17-12-16-8-9-21(25)27-18(16)14-19(17)29-23;1-23(2)21(25-12-6-9-16-7-4-3-5-8-16)14-18-13-17-10-11-22(24)26-19(17)15-20(18)27-23/h3-12,14,20H,13H2,1-2H3,(H,24,26);3-11,13,15,21H,12,14H2,1-2H3/b11-10+;9-6+/t20-;21-/m00/s1
InChIKeyATXXLURAXREAQD-KDIBNTBPSA-N
MW753.85 g/mol
LogP8.88
Rot. Bonds7

About [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(E)-2-phenylethenyl]carbamate;(3S)-2,2-dimethyl-3-[(E)-3-phenylprop-2-enoxy]-3,4-dihydropyrano[3,2-g]chromen-8-one

[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(E)-2-phenylethenyl]carbamate;(3S)-2,2-dimethyl-3-[(E)-3-phenylprop-2-enoxy]-3,4-dihydropyrano[3,2-g]chromen-8-one (PubChem CID 157229454) has the molecular formula C46H43NO9 and a molecular weight of 753.85 g/mol. Its IUPAC name is [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(E)-2-phenylethenyl]carbamate;(3S)-2,2-dimethyl-3-[(E)-3-phenylprop-2-enoxy]-3,4-dihydropyrano[3,2-g]chromen-8-one.

Molecular Properties

Compound Name[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(E)-2-phenylethenyl]carbamate;(3S)-2,2-dimethyl-3-[(E)-3-phenylprop-2-enoxy]-3,4-dihydropyrano[3,2-g]chromen-8-one
PubChem CID157229454
Molecular FormulaC46H43NO9
Molecular Weight753.85 g/mol
Exact Mass753.29
IUPAC Name[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(E)-2-phenylethenyl]carbamate;(3S)-2,2-dimethyl-3-[(E)-3-phenylprop-2-enoxy]-3,4-dihydropyrano[3,2-g]chromen-8-one
SMILESCC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1OC(=O)N/C=C/c1ccccc1.CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1OC/C=C/c1ccccc1
InChIInChI=1S/C23H21NO5.C23H22O4/c1-23(2)20(28-22(26)24-11-10-15-6-4-3-5-7-15)13-17-12-16-8-9-21(25)27-18(16)14-19(17)29-23;1-23(2)21(25-12-6-9-16-7-4-3-5-8-16)14-18-13-17-10-11-22(24)26-19(17)15-20(18)27-23/h3-12,14,20H,13H2,1-2H3,(H,24,26);3-11,13,15,21H,12,14H2,1-2H3/b11-10+;9-6+/t20-;21-/m00/s1
InChIKeyATXXLURAXREAQD-KDIBNTBPSA-N
XLogP8.88
TPSA126.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.85
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(E)-2-phenylethenyl]carbamate;(3S)-2,2-dimethyl-3-[(E)-3-phenylprop-2-enoxy]-3,4-dihydropyrano[3,2-g]chromen-8-one with MolForge

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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] N-[(E)-2-phenylethenyl]carbamate;(3S)-2,2-dimethyl-3-[(E)-3-phenylprop-2-enoxy]-3,4-dihydropyrano[3,2-g]chromen-8-one?
The IUPAC name of [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(E)-2-phenylethenyl]carbamate;(3S)-2,2-dimethyl-3-[(E)-3-phenylprop-2-enoxy]-3,4-dihydropyrano[3,2-g]chromen-8-one (CID 157229454) is [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(E)-2-phenylethenyl]carbamate;(3S)-2,2-dimethyl-3-[(E)-3-phenylprop-2-enoxy]-3,4-dihydropyrano[3,2-g]chromen-8-one.
What is the SMILES notation for [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(E)-2-phenylethenyl]carbamate;(3S)-2,2-dimethyl-3-[(E)-3-phenylprop-2-enoxy]-3,4-dihydropyrano[3,2-g]chromen-8-one?
The canonical SMILES for [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(E)-2-phenylethenyl]carbamate;(3S)-2,2-dimethyl-3-[(E)-3-phenylprop-2-enoxy]-3,4-dihydropyrano[3,2-g]chromen-8-one is CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1OC(=O)N/C=C/c1ccccc1.CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1OC/C=C/c1ccccc1.
What is the InChIKey of [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(E)-2-phenylethenyl]carbamate;(3S)-2,2-dimethyl-3-[(E)-3-phenylprop-2-enoxy]-3,4-dihydropyrano[3,2-g]chromen-8-one?
The InChIKey is ATXXLURAXREAQD-KDIBNTBPSA-N. The full InChI is InChI=1S/C23H21NO5.C23H22O4/c1-23(2)20(28-22(26)24-11-10-15-6-4-3-5-7-15)13-17-12-16-8-9-21(25)27-18(16)14-19(17)29-23;1-23(2)21(25-12-6-9-16-7-4-3-5-8-16)14-18-13-17-10-11-22(24)26-19(17)15-20(18)27-23/h3-12,14,20H,13H2,1-2H3,(H,24,26);3-11,13,15,21H,12,14H2,1-2H3/b11-10+;9-6+/t20-;21-/m00/s1.
What are the key properties of [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(E)-2-phenylethenyl]carbamate;(3S)-2,2-dimethyl-3-[(E)-3-phenylprop-2-enoxy]-3,4-dihydropyrano[3,2-g]chromen-8-one?
[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(E)-2-phenylethenyl]carbamate;(3S)-2,2-dimethyl-3-[(E)-3-phenylprop-2-enoxy]-3,4-dihydropyrano[3,2-g]chromen-8-one has a molecular weight of 753.85 g/mol, XLogP of 8.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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] N-[(E)-2-phenylethenyl]carbamate;(3S)-2,2-dimethyl-3-[(E)-3-phenylprop-2-enoxy]-3,4-dihydropyrano[3,2-g]chromen-8-one is sourced from PubChem (CID 157229454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).