[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(4-nitrophenyl)prop-2-enoate

C23H19NO7 — CID 142698588

IUPAC[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(4-nitrophenyl)prop-2-enoate
SMILESCC1(C)Oc2cc3oc(=O)ccc3cc2C[C@H]1OC(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19NO7/c1-23(2)20(30-22(26)9-5-14-3-7-17(8-4-14)24(27)28)12-16-11-15-6-10-21(25)29-18(15)13-19(16)31-23/h3-11,13,20H,12H2,1-2H3/t20-/m1/s1
InChIKeyAEVGNLMZEXKNKR-HXUWFJFHSA-N
MW421.41 g/mol
LogP4.04
Rot. Bonds4

About [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(4-nitrophenyl)prop-2-enoate

[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(4-nitrophenyl)prop-2-enoate (PubChem CID 142698588) has the molecular formula C23H19NO7 and a molecular weight of 421.41 g/mol. Its IUPAC name is [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(4-nitrophenyl)prop-2-enoate
PubChem CID142698588
Molecular FormulaC23H19NO7
Molecular Weight421.41 g/mol
Exact Mass421.12
IUPAC Name[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(4-nitrophenyl)prop-2-enoate
SMILESCC1(C)Oc2cc3oc(=O)ccc3cc2C[C@H]1OC(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19NO7/c1-23(2)20(30-22(26)9-5-14-3-7-17(8-4-14)24(27)28)12-16-11-15-6-10-21(25)29-18(15)13-19(16)31-23/h3-11,13,20H,12H2,1-2H3/t20-/m1/s1
InChIKeyAEVGNLMZEXKNKR-HXUWFJFHSA-N
XLogP4.04
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(4-nitrophenyl)prop-2-enoate (CID 142698588) is [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(4-nitrophenyl)prop-2-enoate is CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@H]1OC(=O)C=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is AEVGNLMZEXKNKR-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H19NO7/c1-23(2)20(30-22(26)9-5-14-3-7-17(8-4-14)24(27)28)12-16-11-15-6-10-21(25)29-18(15)13-19(16)31-23/h3-11,13,20H,12H2,1-2H3/t20-/m1/s1.
What are the key properties of [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(4-nitrophenyl)prop-2-enoate?
[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 421.41 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 142698588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).