ethyl (1S,2S,4R,7R)-3,3-bis(4-methoxyphenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate

C30H29NO6 — CID 101470414

IUPACethyl (1S,2S,4R,7R)-3,3-bis(4-methoxyphenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
SMILESCCOC(=O)[C@]12C(=O)N3[C@@H](c4ccccc4)OC[C@@H]3[C@H]1C2(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C30H29NO6/c1-4-36-28(33)30-25(24-18-37-26(31(24)27(30)32)19-8-6-5-7-9-19)29(30,20-10-14-22(34-2)15-11-20)21-12-16-23(35-3)17-13-21/h5-17,24-26H,4,18H2,1-3H3/t24-,25+,26-,30-/m1/s1
InChIKeyGGTGXWVFADWBRK-YYZJCXNBSA-N
MW499.56 g/mol
LogP4.11
Rot. Bonds7

About ethyl (1S,2S,4R,7R)-3,3-bis(4-methoxyphenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate

ethyl (1S,2S,4R,7R)-3,3-bis(4-methoxyphenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate (PubChem CID 101470414) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is ethyl (1S,2S,4R,7R)-3,3-bis(4-methoxyphenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R,7R)-3,3-bis(4-methoxyphenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
PubChem CID101470414
Molecular FormulaC30H29NO6
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Nameethyl (1S,2S,4R,7R)-3,3-bis(4-methoxyphenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
SMILESCCOC(=O)[C@]12C(=O)N3[C@@H](c4ccccc4)OC[C@@H]3[C@H]1C2(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C30H29NO6/c1-4-36-28(33)30-25(24-18-37-26(31(24)27(30)32)19-8-6-5-7-9-19)29(30,20-10-14-22(34-2)15-11-20)21-12-16-23(35-3)17-13-21/h5-17,24-26H,4,18H2,1-3H3/t24-,25+,26-,30-/m1/s1
InChIKeyGGTGXWVFADWBRK-YYZJCXNBSA-N
XLogP4.11
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1S,2S,4R,7R)-3,3-bis(4-methoxyphenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate with MolForge

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Related Compounds

benzyl (7S,8R)-1-methyl-5-oxo-7,8-diphenyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
CID 370754
ethyl (1S,2S,4R,7R)-3,3-bis(4-iodophenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
CID 101470412
ethyl (1S,2S,4R,7R)-5-oxo-3,3,7-triphenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
CID 101470413
ethyl (1S,2S,4R,7R)-5-oxo-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-4-carboxylate
CID 101470420
1-O,2-O-dibenzyl 8-O-methyl (1R,2S,3R,8S)-5-oxo-3-(4-phenylmethoxyphenyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-1,2,8-tricarboxylate
CID 138970222
tert-butyl (3S,3aS,6aR)-3-benzyl-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate
CID 164684076
Benzyl 1-methyl-5-oxo-7,8-diphenyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
CID 495109
prop-2-enyl (3R,6S,7aS)-6-benzyl-3-(4-methoxyphenyl)-5-oxo-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 23919681
(3R,5aR,6aS,6bS)-3-(4-methoxyphenyl)-5a-methyltetrahydro-1H-cyclopropa[3,4]-pyrrolo[1,2-c]oxazol-5(3H)-one
CID 10777667
(4S,6R)-5-(2-cyclohexylethyl)-6-(cyclohexylmethyl)-8-[(4-methoxyphenyl)methyl]-4-methyl-3-oxa-8-azatricyclo[3.3.0.01,4]octane-2,7-dione
CID 57609752
7-(4-Methoxyphenyl)-4-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 85264756
(4S,5R,6R)-5-(2-cyclohexylethyl)-6-(cyclohexylmethyl)-8-[(4-methoxyphenyl)methyl]-4-methyl-3-oxa-8-azatricyclo[3.3.0.01,4]octane-2,7-dione
CID 87427217

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R,7R)-3,3-bis(4-methoxyphenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate?
The IUPAC name of ethyl (1S,2S,4R,7R)-3,3-bis(4-methoxyphenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate (CID 101470414) is ethyl (1S,2S,4R,7R)-3,3-bis(4-methoxyphenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R,7R)-3,3-bis(4-methoxyphenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R,7R)-3,3-bis(4-methoxyphenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate is CCOC(=O)[C@]12C(=O)N3[C@@H](c4ccccc4)OC[C@@H]3[C@H]1C2(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of ethyl (1S,2S,4R,7R)-3,3-bis(4-methoxyphenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate?
The InChIKey is GGTGXWVFADWBRK-YYZJCXNBSA-N. The full InChI is InChI=1S/C30H29NO6/c1-4-36-28(33)30-25(24-18-37-26(31(24)27(30)32)19-8-6-5-7-9-19)29(30,20-10-14-22(34-2)15-11-20)21-12-16-23(35-3)17-13-21/h5-17,24-26H,4,18H2,1-3H3/t24-,25+,26-,30-/m1/s1.
What are the key properties of ethyl (1S,2S,4R,7R)-3,3-bis(4-methoxyphenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate?
ethyl (1S,2S,4R,7R)-3,3-bis(4-methoxyphenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate has a molecular weight of 499.56 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R,7R)-3,3-bis(4-methoxyphenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate is sourced from PubChem (CID 101470414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).