tetramethyl (4R,5R,6S,8S,9R,10R,11S)-6-methyl-2-oxo-5-phenylmethoxy-7-oxa-1,12-diazatricyclo[6.3.1.04,12]dodecane-8,9,10,11-tetracarboxylate

C25H30N2O11 — CID 101155801

IUPACtetramethyl (4R,5R,6S,8S,9R,10R,11S)-6-methyl-2-oxo-5-phenylmethoxy-7-oxa-1,12-diazatricyclo[6.3.1.04,12]dodecane-8,9,10,11-tetracarboxylate
SMILESCOC(=O)[C@H]1[C@@H](C(=O)OC)N2C(=O)C[C@@H]3[C@@H](OCc4ccccc4)[C@H](C)O[C@](C(=O)OC)([C@@H]1C(=O)OC)N32
InChIInChI=1S/C25H30N2O11/c1-13-20(37-12-14-9-7-6-8-10-14)15-11-16(28)26-19(23(31)35-4)17(21(29)33-2)18(22(30)34-3)25(38-13,27(15)26)24(32)36-5/h6-10,13,15,17-20H,11-12H2,1-5H3/t13-,15+,17+,18-,19-,20-,25-/m0/s1
InChIKeyZHRWMHDWCSBQMC-ZEZFFESNSA-N
MW534.52 g/mol
LogP-0.19
Rot. Bonds7

About tetramethyl (4R,5R,6S,8S,9R,10R,11S)-6-methyl-2-oxo-5-phenylmethoxy-7-oxa-1,12-diazatricyclo[6.3.1.04,12]dodecane-8,9,10,11-tetracarboxylate

tetramethyl (4R,5R,6S,8S,9R,10R,11S)-6-methyl-2-oxo-5-phenylmethoxy-7-oxa-1,12-diazatricyclo[6.3.1.04,12]dodecane-8,9,10,11-tetracarboxylate (PubChem CID 101155801) has the molecular formula C25H30N2O11 and a molecular weight of 534.52 g/mol. Its IUPAC name is tetramethyl (4R,5R,6S,8S,9R,10R,11S)-6-methyl-2-oxo-5-phenylmethoxy-7-oxa-1,12-diazatricyclo[6.3.1.04,12]dodecane-8,9,10,11-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (4R,5R,6S,8S,9R,10R,11S)-6-methyl-2-oxo-5-phenylmethoxy-7-oxa-1,12-diazatricyclo[6.3.1.04,12]dodecane-8,9,10,11-tetracarboxylate
PubChem CID101155801
Molecular FormulaC25H30N2O11
Molecular Weight534.52 g/mol
Exact Mass534.18
IUPAC Nametetramethyl (4R,5R,6S,8S,9R,10R,11S)-6-methyl-2-oxo-5-phenylmethoxy-7-oxa-1,12-diazatricyclo[6.3.1.04,12]dodecane-8,9,10,11-tetracarboxylate
SMILESCOC(=O)[C@H]1[C@@H](C(=O)OC)N2C(=O)C[C@@H]3[C@@H](OCc4ccccc4)[C@H](C)O[C@](C(=O)OC)([C@@H]1C(=O)OC)N32
InChIInChI=1S/C25H30N2O11/c1-13-20(37-12-14-9-7-6-8-10-14)15-11-16(28)26-19(23(31)35-4)17(21(29)33-2)18(22(30)34-3)25(38-13,27(15)26)24(32)36-5/h6-10,13,15,17-20H,11-12H2,1-5H3/t13-,15+,17+,18-,19-,20-,25-/m0/s1
InChIKeyZHRWMHDWCSBQMC-ZEZFFESNSA-N
XLogP-0.19
TPSA147.21 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.52
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tetramethyl (4R,5R,6S,8S,9R,10R,11S)-6-methyl-2-oxo-5-phenylmethoxy-7-oxa-1,12-diazatricyclo[6.3.1.04,12]dodecane-8,9,10,11-tetracarboxylate with MolForge

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Related Compounds

trimethyl (2R,3R,4S,6R,7S,8S)-2-(2-methoxy-2-oxoethyl)-10-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxa-1,11-diazatricyclo[6.3.0.04,11]undecane-2,3,4-tricarboxylate
CID 11061250
trimethyl (2S,3S,4R,6S,7S,8S)-2-(2-methoxy-2-oxoethyl)-10-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxa-1,11-diazatricyclo[6.3.0.04,11]undecane-2,3,4-tricarboxylate
CID 134925427
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
methyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate
CID 167710925
methyl 5-isocyanato-2,5-dimethyl-6-oxo-4-phenylmethoxyoxane-3-carboxylate
CID 88508147
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
(1S,5S,6S,7R,8R)-6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
CID 101074774
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
methyl (2S,3S,4R,5R,6R)-3-bromo-2-hydroxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylate
CID 10698043
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate
CID 59913097
methyl (3aR,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 71166517
methyl (1R,5S)-2-(2-oxo-2-phenylmethoxyethyl)-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carboxylate
CID 170111326

Frequently Asked Questions

What is the IUPAC name of tetramethyl (4R,5R,6S,8S,9R,10R,11S)-6-methyl-2-oxo-5-phenylmethoxy-7-oxa-1,12-diazatricyclo[6.3.1.04,12]dodecane-8,9,10,11-tetracarboxylate?
The IUPAC name of tetramethyl (4R,5R,6S,8S,9R,10R,11S)-6-methyl-2-oxo-5-phenylmethoxy-7-oxa-1,12-diazatricyclo[6.3.1.04,12]dodecane-8,9,10,11-tetracarboxylate (CID 101155801) is tetramethyl (4R,5R,6S,8S,9R,10R,11S)-6-methyl-2-oxo-5-phenylmethoxy-7-oxa-1,12-diazatricyclo[6.3.1.04,12]dodecane-8,9,10,11-tetracarboxylate.
What is the SMILES notation for tetramethyl (4R,5R,6S,8S,9R,10R,11S)-6-methyl-2-oxo-5-phenylmethoxy-7-oxa-1,12-diazatricyclo[6.3.1.04,12]dodecane-8,9,10,11-tetracarboxylate?
The canonical SMILES for tetramethyl (4R,5R,6S,8S,9R,10R,11S)-6-methyl-2-oxo-5-phenylmethoxy-7-oxa-1,12-diazatricyclo[6.3.1.04,12]dodecane-8,9,10,11-tetracarboxylate is COC(=O)[C@H]1[C@@H](C(=O)OC)N2C(=O)C[C@@H]3[C@@H](OCc4ccccc4)[C@H](C)O[C@](C(=O)OC)([C@@H]1C(=O)OC)N32.
What is the InChIKey of tetramethyl (4R,5R,6S,8S,9R,10R,11S)-6-methyl-2-oxo-5-phenylmethoxy-7-oxa-1,12-diazatricyclo[6.3.1.04,12]dodecane-8,9,10,11-tetracarboxylate?
The InChIKey is ZHRWMHDWCSBQMC-ZEZFFESNSA-N. The full InChI is InChI=1S/C25H30N2O11/c1-13-20(37-12-14-9-7-6-8-10-14)15-11-16(28)26-19(23(31)35-4)17(21(29)33-2)18(22(30)34-3)25(38-13,27(15)26)24(32)36-5/h6-10,13,15,17-20H,11-12H2,1-5H3/t13-,15+,17+,18-,19-,20-,25-/m0/s1.
What are the key properties of tetramethyl (4R,5R,6S,8S,9R,10R,11S)-6-methyl-2-oxo-5-phenylmethoxy-7-oxa-1,12-diazatricyclo[6.3.1.04,12]dodecane-8,9,10,11-tetracarboxylate?
tetramethyl (4R,5R,6S,8S,9R,10R,11S)-6-methyl-2-oxo-5-phenylmethoxy-7-oxa-1,12-diazatricyclo[6.3.1.04,12]dodecane-8,9,10,11-tetracarboxylate has a molecular weight of 534.52 g/mol, XLogP of -0.19, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (4R,5R,6S,8S,9R,10R,11S)-6-methyl-2-oxo-5-phenylmethoxy-7-oxa-1,12-diazatricyclo[6.3.1.04,12]dodecane-8,9,10,11-tetracarboxylate is sourced from PubChem (CID 101155801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).