[(3R,4S)-2,2-dimethyl-6-nitro-4-(5-oxo-3-prop-2-enoxy-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate

C20H22N2O7 — CID 18644285

IUPAC[(3R,4S)-2,2-dimethyl-6-nitro-4-(5-oxo-3-prop-2-enoxy-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate
SMILESC=CCOC1=CC(=O)N([C@H]2c3cc([N+](=O)[O-])ccc3OC(C)(C)[C@@H]2OC(C)=O)C1
InChIInChI=1S/C20H22N2O7/c1-5-8-27-14-10-17(24)21(11-14)18-15-9-13(22(25)26)6-7-16(15)29-20(3,4)19(18)28-12(2)23/h5-7,9-10,18-19H,1,8,11H2,2-4H3/t18-,19+/m0/s1
InChIKeyWMKBYPDZAGEIBH-RBUKOAKNSA-N
MW402.40 g/mol
LogP2.67
Rot. Bonds6

About [(3R,4S)-2,2-dimethyl-6-nitro-4-(5-oxo-3-prop-2-enoxy-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate

[(3R,4S)-2,2-dimethyl-6-nitro-4-(5-oxo-3-prop-2-enoxy-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate (PubChem CID 18644285) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is [(3R,4S)-2,2-dimethyl-6-nitro-4-(5-oxo-3-prop-2-enoxy-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-2,2-dimethyl-6-nitro-4-(5-oxo-3-prop-2-enoxy-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate
PubChem CID18644285
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name[(3R,4S)-2,2-dimethyl-6-nitro-4-(5-oxo-3-prop-2-enoxy-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate
SMILESC=CCOC1=CC(=O)N([C@H]2c3cc([N+](=O)[O-])ccc3OC(C)(C)[C@@H]2OC(C)=O)C1
InChIInChI=1S/C20H22N2O7/c1-5-8-27-14-10-17(24)21(11-14)18-15-9-13(22(25)26)6-7-16(15)29-20(3,4)19(18)28-12(2)23/h5-7,9-10,18-19H,1,8,11H2,2-4H3/t18-,19+/m0/s1
InChIKeyWMKBYPDZAGEIBH-RBUKOAKNSA-N
XLogP2.67
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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,4S)-2,2-dimethyl-6-nitro-4-(5-oxo-3-prop-2-enoxy-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate?
The IUPAC name of [(3R,4S)-2,2-dimethyl-6-nitro-4-(5-oxo-3-prop-2-enoxy-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate (CID 18644285) is [(3R,4S)-2,2-dimethyl-6-nitro-4-(5-oxo-3-prop-2-enoxy-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate.
What is the SMILES notation for [(3R,4S)-2,2-dimethyl-6-nitro-4-(5-oxo-3-prop-2-enoxy-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate?
The canonical SMILES for [(3R,4S)-2,2-dimethyl-6-nitro-4-(5-oxo-3-prop-2-enoxy-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate is C=CCOC1=CC(=O)N([C@H]2c3cc([N+](=O)[O-])ccc3OC(C)(C)[C@@H]2OC(C)=O)C1.
What is the InChIKey of [(3R,4S)-2,2-dimethyl-6-nitro-4-(5-oxo-3-prop-2-enoxy-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate?
The InChIKey is WMKBYPDZAGEIBH-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-5-8-27-14-10-17(24)21(11-14)18-15-9-13(22(25)26)6-7-16(15)29-20(3,4)19(18)28-12(2)23/h5-7,9-10,18-19H,1,8,11H2,2-4H3/t18-,19+/m0/s1.
What are the key properties of [(3R,4S)-2,2-dimethyl-6-nitro-4-(5-oxo-3-prop-2-enoxy-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate?
[(3R,4S)-2,2-dimethyl-6-nitro-4-(5-oxo-3-prop-2-enoxy-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate has a molecular weight of 402.40 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-2,2-dimethyl-6-nitro-4-(5-oxo-3-prop-2-enoxy-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate is sourced from PubChem (CID 18644285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).