methyl (1R,5R,6R,7R)-3-[[3-(2,6-dichlorobenzoyl)oxyphenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C24H19Cl2NO6 — CID 124794066

IUPACmethyl (1R,5R,6R,7R)-3-[[3-(2,6-dichlorobenzoyl)oxyphenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C(=O)N(Cc3cccc(OC(=O)c4c(Cl)cccc4Cl)c3)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C24H19Cl2NO6/c1-31-22(29)19-17-8-9-24(33-17)12-27(21(28)20(19)24)11-13-4-2-5-14(10-13)32-23(30)18-15(25)6-3-7-16(18)26/h2-10,17,19-20H,11-12H2,1H3/t17-,19+,20+,24+/m1/s1
InChIKeyYXTLQSNLRSUTBR-QHYAIYAISA-N
MW488.32 g/mol
LogP3.67
Rot. Bonds5

About methyl (1R,5R,6R,7R)-3-[[3-(2,6-dichlorobenzoyl)oxyphenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

methyl (1R,5R,6R,7R)-3-[[3-(2,6-dichlorobenzoyl)oxyphenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 124794066) has the molecular formula C24H19Cl2NO6 and a molecular weight of 488.32 g/mol. Its IUPAC name is methyl (1R,5R,6R,7R)-3-[[3-(2,6-dichlorobenzoyl)oxyphenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R,6R,7R)-3-[[3-(2,6-dichlorobenzoyl)oxyphenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID124794066
Molecular FormulaC24H19Cl2NO6
Molecular Weight488.32 g/mol
Exact Mass487.06
IUPAC Namemethyl (1R,5R,6R,7R)-3-[[3-(2,6-dichlorobenzoyl)oxyphenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C(=O)N(Cc3cccc(OC(=O)c4c(Cl)cccc4Cl)c3)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C24H19Cl2NO6/c1-31-22(29)19-17-8-9-24(33-17)12-27(21(28)20(19)24)11-13-4-2-5-14(10-13)32-23(30)18-15(25)6-3-7-16(18)26/h2-10,17,19-20H,11-12H2,1H3/t17-,19+,20+,24+/m1/s1
InChIKeyYXTLQSNLRSUTBR-QHYAIYAISA-N
XLogP3.67
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.32
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,5R,6R,7R)-3-[[3-(2,6-dichlorobenzoyl)oxyphenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Related Compounds

methyl (1R,5R,6R,7R)-3-[[3-(cyclopentanecarbonyloxy)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124792263
methyl (1R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310349
methyl (1S,5R,6R,7R)-3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11894373
methyl (1R,5S,6R,7R)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 99986274
ethyl (1R,5R,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 100966764
methyl (1R,5S,6R,7S)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 1085850
(1R,7S)-3-[(3-methoxyphenyl)methyl]-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70759726
methyl (1S,5R,6R,7R)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 941324
(1R,7S)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70745970
(1R,7S)-6-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-[(3-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70704992
propyl (1S,5R,6S,7S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 21174043
(1R,7S)-3-[(3-methoxyphenyl)methyl]-N-methyl-4-oxo-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70742713

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R,6R,7R)-3-[[3-(2,6-dichlorobenzoyl)oxyphenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of methyl (1R,5R,6R,7R)-3-[[3-(2,6-dichlorobenzoyl)oxyphenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 124794066) is methyl (1R,5R,6R,7R)-3-[[3-(2,6-dichlorobenzoyl)oxyphenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for methyl (1R,5R,6R,7R)-3-[[3-(2,6-dichlorobenzoyl)oxyphenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for methyl (1R,5R,6R,7R)-3-[[3-(2,6-dichlorobenzoyl)oxyphenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is COC(=O)[C@@H]1[C@H]2C(=O)N(Cc3cccc(OC(=O)c4c(Cl)cccc4Cl)c3)C[C@@]23C=C[C@H]1O3.
What is the InChIKey of methyl (1R,5R,6R,7R)-3-[[3-(2,6-dichlorobenzoyl)oxyphenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is YXTLQSNLRSUTBR-QHYAIYAISA-N. The full InChI is InChI=1S/C24H19Cl2NO6/c1-31-22(29)19-17-8-9-24(33-17)12-27(21(28)20(19)24)11-13-4-2-5-14(10-13)32-23(30)18-15(25)6-3-7-16(18)26/h2-10,17,19-20H,11-12H2,1H3/t17-,19+,20+,24+/m1/s1.
What are the key properties of methyl (1R,5R,6R,7R)-3-[[3-(2,6-dichlorobenzoyl)oxyphenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
methyl (1R,5R,6R,7R)-3-[[3-(2,6-dichlorobenzoyl)oxyphenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 488.32 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R,6R,7R)-3-[[3-(2,6-dichlorobenzoyl)oxyphenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 124794066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).