(2R,10R,11R)-10-(dimethoxymethyl)-10-methyl-5-nitro-9,12-dioxa-1-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3(8),4,6,17,19,21-hexaen-13-one

C23H24N2O7 — CID 10225250

IUPAC(2R,10R,11R)-10-(dimethoxymethyl)-10-methyl-5-nitro-9,12-dioxa-1-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3(8),4,6,17,19,21-hexaen-13-one
SMILESCOC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H]2[C@H]1OC(=O)C1CCc3ccccc3N12
InChIInChI=1S/C23H24N2O7/c1-23(22(29-2)30-3)20-19(15-12-14(25(27)28)9-11-18(15)32-23)24-16-7-5-4-6-13(16)8-10-17(24)21(26)31-20/h4-7,9,11-12,17,19-20,22H,8,10H2,1-3H3/t17?,19-,20-,23-/m1/s1
InChIKeyZNNJJDRXHDDHPD-XAMBIUOZSA-N
MW440.45 g/mol
LogP3.15
Rot. Bonds4

About (2R,10R,11R)-10-(dimethoxymethyl)-10-methyl-5-nitro-9,12-dioxa-1-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3(8),4,6,17,19,21-hexaen-13-one

(2R,10R,11R)-10-(dimethoxymethyl)-10-methyl-5-nitro-9,12-dioxa-1-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3(8),4,6,17,19,21-hexaen-13-one (PubChem CID 10225250) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is (2R,10R,11R)-10-(dimethoxymethyl)-10-methyl-5-nitro-9,12-dioxa-1-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3(8),4,6,17,19,21-hexaen-13-one.

Molecular Properties

Compound Name(2R,10R,11R)-10-(dimethoxymethyl)-10-methyl-5-nitro-9,12-dioxa-1-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3(8),4,6,17,19,21-hexaen-13-one
PubChem CID10225250
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name(2R,10R,11R)-10-(dimethoxymethyl)-10-methyl-5-nitro-9,12-dioxa-1-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3(8),4,6,17,19,21-hexaen-13-one
SMILESCOC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H]2[C@H]1OC(=O)C1CCc3ccccc3N12
InChIInChI=1S/C23H24N2O7/c1-23(22(29-2)30-3)20-19(15-12-14(25(27)28)9-11-18(15)32-23)24-16-7-5-4-6-13(16)8-10-17(24)21(26)31-20/h4-7,9,11-12,17,19-20,22H,8,10H2,1-3H3/t17?,19-,20-,23-/m1/s1
InChIKeyZNNJJDRXHDDHPD-XAMBIUOZSA-N
XLogP3.15
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,10R,11R)-10-(dimethoxymethyl)-10-methyl-5-nitro-9,12-dioxa-1-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3(8),4,6,17,19,21-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,10R,11R)-10-(dimethoxymethyl)-10-methyl-5-nitro-9,12-dioxa-1-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3(8),4,6,17,19,21-hexaen-13-one?
The IUPAC name of (2R,10R,11R)-10-(dimethoxymethyl)-10-methyl-5-nitro-9,12-dioxa-1-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3(8),4,6,17,19,21-hexaen-13-one (CID 10225250) is (2R,10R,11R)-10-(dimethoxymethyl)-10-methyl-5-nitro-9,12-dioxa-1-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3(8),4,6,17,19,21-hexaen-13-one.
What is the SMILES notation for (2R,10R,11R)-10-(dimethoxymethyl)-10-methyl-5-nitro-9,12-dioxa-1-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3(8),4,6,17,19,21-hexaen-13-one?
The canonical SMILES for (2R,10R,11R)-10-(dimethoxymethyl)-10-methyl-5-nitro-9,12-dioxa-1-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3(8),4,6,17,19,21-hexaen-13-one is COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H]2[C@H]1OC(=O)C1CCc3ccccc3N12.
What is the InChIKey of (2R,10R,11R)-10-(dimethoxymethyl)-10-methyl-5-nitro-9,12-dioxa-1-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3(8),4,6,17,19,21-hexaen-13-one?
The InChIKey is ZNNJJDRXHDDHPD-XAMBIUOZSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-23(22(29-2)30-3)20-19(15-12-14(25(27)28)9-11-18(15)32-23)24-16-7-5-4-6-13(16)8-10-17(24)21(26)31-20/h4-7,9,11-12,17,19-20,22H,8,10H2,1-3H3/t17?,19-,20-,23-/m1/s1.
What are the key properties of (2R,10R,11R)-10-(dimethoxymethyl)-10-methyl-5-nitro-9,12-dioxa-1-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3(8),4,6,17,19,21-hexaen-13-one?
(2R,10R,11R)-10-(dimethoxymethyl)-10-methyl-5-nitro-9,12-dioxa-1-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3(8),4,6,17,19,21-hexaen-13-one has a molecular weight of 440.45 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,10R,11R)-10-(dimethoxymethyl)-10-methyl-5-nitro-9,12-dioxa-1-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3(8),4,6,17,19,21-hexaen-13-one is sourced from PubChem (CID 10225250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).