dimethyl (1R,11S)-12-[(4-methoxyphenyl)methyl]-9-(2-nitrophenyl)sulfonyl-13-oxa-9,12-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15,15-dicarboxylate

C30H27N3O10S — CID 101489913

IUPACdimethyl (1R,11S)-12-[(4-methoxyphenyl)methyl]-9-(2-nitrophenyl)sulfonyl-13-oxa-9,12-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15,15-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2ON(Cc3ccc(OC)cc3)[C@@H]1c1c2c2ccccc2n1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C30H27N3O10S/c1-40-19-14-12-18(13-15-19)17-31-27-26-25(23(43-31)16-30(27,28(34)41-2)29(35)42-3)20-8-4-5-9-21(20)32(26)44(38,39)24-11-7-6-10-22(24)33(36)37/h4-15,23,27H,16-17H2,1-3H3/t23-,27-/m1/s1
InChIKeyLDDJUBUMYABLPV-YIXXDRMTSA-N
MW621.62 g/mol
LogP4.06
Rot. Bonds8

About dimethyl (1R,11S)-12-[(4-methoxyphenyl)methyl]-9-(2-nitrophenyl)sulfonyl-13-oxa-9,12-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15,15-dicarboxylate

dimethyl (1R,11S)-12-[(4-methoxyphenyl)methyl]-9-(2-nitrophenyl)sulfonyl-13-oxa-9,12-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15,15-dicarboxylate (PubChem CID 101489913) has the molecular formula C30H27N3O10S and a molecular weight of 621.62 g/mol. Its IUPAC name is dimethyl (1R,11S)-12-[(4-methoxyphenyl)methyl]-9-(2-nitrophenyl)sulfonyl-13-oxa-9,12-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15,15-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,11S)-12-[(4-methoxyphenyl)methyl]-9-(2-nitrophenyl)sulfonyl-13-oxa-9,12-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15,15-dicarboxylate
PubChem CID101489913
Molecular FormulaC30H27N3O10S
Molecular Weight621.62 g/mol
Exact Mass621.14
IUPAC Namedimethyl (1R,11S)-12-[(4-methoxyphenyl)methyl]-9-(2-nitrophenyl)sulfonyl-13-oxa-9,12-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15,15-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2ON(Cc3ccc(OC)cc3)[C@@H]1c1c2c2ccccc2n1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C30H27N3O10S/c1-40-19-14-12-18(13-15-19)17-31-27-26-25(23(43-31)16-30(27,28(34)41-2)29(35)42-3)20-8-4-5-9-21(20)32(26)44(38,39)24-11-7-6-10-22(24)33(36)37/h4-15,23,27H,16-17H2,1-3H3/t23-,27-/m1/s1
InChIKeyLDDJUBUMYABLPV-YIXXDRMTSA-N
XLogP4.06
TPSA156.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.62
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dimethyl (1R,11S)-12-[(4-methoxyphenyl)methyl]-9-(2-nitrophenyl)sulfonyl-13-oxa-9,12-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15,15-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,11S)-12-[(4-methoxyphenyl)methyl]-9-(2-nitrophenyl)sulfonyl-13-oxa-9,12-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15,15-dicarboxylate?
The IUPAC name of dimethyl (1R,11S)-12-[(4-methoxyphenyl)methyl]-9-(2-nitrophenyl)sulfonyl-13-oxa-9,12-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15,15-dicarboxylate (CID 101489913) is dimethyl (1R,11S)-12-[(4-methoxyphenyl)methyl]-9-(2-nitrophenyl)sulfonyl-13-oxa-9,12-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15,15-dicarboxylate.
What is the SMILES notation for dimethyl (1R,11S)-12-[(4-methoxyphenyl)methyl]-9-(2-nitrophenyl)sulfonyl-13-oxa-9,12-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15,15-dicarboxylate?
The canonical SMILES for dimethyl (1R,11S)-12-[(4-methoxyphenyl)methyl]-9-(2-nitrophenyl)sulfonyl-13-oxa-9,12-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15,15-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H]2ON(Cc3ccc(OC)cc3)[C@@H]1c1c2c2ccccc2n1S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of dimethyl (1R,11S)-12-[(4-methoxyphenyl)methyl]-9-(2-nitrophenyl)sulfonyl-13-oxa-9,12-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15,15-dicarboxylate?
The InChIKey is LDDJUBUMYABLPV-YIXXDRMTSA-N. The full InChI is InChI=1S/C30H27N3O10S/c1-40-19-14-12-18(13-15-19)17-31-27-26-25(23(43-31)16-30(27,28(34)41-2)29(35)42-3)20-8-4-5-9-21(20)32(26)44(38,39)24-11-7-6-10-22(24)33(36)37/h4-15,23,27H,16-17H2,1-3H3/t23-,27-/m1/s1.
What are the key properties of dimethyl (1R,11S)-12-[(4-methoxyphenyl)methyl]-9-(2-nitrophenyl)sulfonyl-13-oxa-9,12-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15,15-dicarboxylate?
dimethyl (1R,11S)-12-[(4-methoxyphenyl)methyl]-9-(2-nitrophenyl)sulfonyl-13-oxa-9,12-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15,15-dicarboxylate has a molecular weight of 621.62 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,11S)-12-[(4-methoxyphenyl)methyl]-9-(2-nitrophenyl)sulfonyl-13-oxa-9,12-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15,15-dicarboxylate is sourced from PubChem (CID 101489913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).