methyl (3S,7S,8R,10S)-10-hydroxy-6,6-dimethyl-5-oxo-1-phenyl-4,9-dioxa-2-azatricyclo[5.2.1.03,8]decane-2-carboxylate

C17H19NO6 — CID 135019659

IUPACmethyl (3S,7S,8R,10S)-10-hydroxy-6,6-dimethyl-5-oxo-1-phenyl-4,9-dioxa-2-azatricyclo[5.2.1.03,8]decane-2-carboxylate
SMILESCOC(=O)N1[C@H]2OC(=O)C(C)(C)[C@@H]3[C@H]2OC1(c1ccccc1)[C@H]3O
InChIInChI=1S/C17H19NO6/c1-16(2)10-11-13(23-14(16)20)18(15(21)22-3)17(24-11,12(10)19)9-7-5-4-6-8-9/h4-8,10-13,19H,1-3H3/t10-,11-,12+,13+,17?/m1/s1
InChIKeySLVZRWIWKQTELG-PXCWYWECSA-N
MW333.34 g/mol
LogP1.21
Rot. Bonds1

About methyl (3S,7S,8R,10S)-10-hydroxy-6,6-dimethyl-5-oxo-1-phenyl-4,9-dioxa-2-azatricyclo[5.2.1.03,8]decane-2-carboxylate

methyl (3S,7S,8R,10S)-10-hydroxy-6,6-dimethyl-5-oxo-1-phenyl-4,9-dioxa-2-azatricyclo[5.2.1.03,8]decane-2-carboxylate (PubChem CID 135019659) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl (3S,7S,8R,10S)-10-hydroxy-6,6-dimethyl-5-oxo-1-phenyl-4,9-dioxa-2-azatricyclo[5.2.1.03,8]decane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,7S,8R,10S)-10-hydroxy-6,6-dimethyl-5-oxo-1-phenyl-4,9-dioxa-2-azatricyclo[5.2.1.03,8]decane-2-carboxylate
PubChem CID135019659
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Namemethyl (3S,7S,8R,10S)-10-hydroxy-6,6-dimethyl-5-oxo-1-phenyl-4,9-dioxa-2-azatricyclo[5.2.1.03,8]decane-2-carboxylate
SMILESCOC(=O)N1[C@H]2OC(=O)C(C)(C)[C@@H]3[C@H]2OC1(c1ccccc1)[C@H]3O
InChIInChI=1S/C17H19NO6/c1-16(2)10-11-13(23-14(16)20)18(15(21)22-3)17(24-11,12(10)19)9-7-5-4-6-8-9/h4-8,10-13,19H,1-3H3/t10-,11-,12+,13+,17?/m1/s1
InChIKeySLVZRWIWKQTELG-PXCWYWECSA-N
XLogP1.21
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3S,7S,8R,10S)-10-hydroxy-6,6-dimethyl-5-oxo-1-phenyl-4,9-dioxa-2-azatricyclo[5.2.1.03,8]decane-2-carboxylate with MolForge

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Related Compounds

5-O-benzyl 4-O-methyl (3aR,4S,6S,6aS)-2-oxo-3a,6-diphenyl-3,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-4,5-dicarboxylate
CID 138978766
[(1S)-1-[(3S,6R,7S,7aS)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate
CID 20599320
[1-(6,7-Dihydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl)-2-methylpropyl] acetate
CID 22600071
Benzyl 3-(hydroxymethyl)-2-methyl-5-(5-oxooxolan-2-yl)pyrrolidine-1-carboxylate;propane
CID 144215971
ethyl (2R,4R)-2-[(R)-[(1S,2R,3S)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 11248695
ethyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 15469081
1-O-benzyl 3-O-methyl (2R,3S,3aS,6aR)-2-phenyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1,3-dicarboxylate
CID 24807599
benzyl (3aS,4S,6R,6aR)-4-[(1S)-1,2-dihydroxyethyl]-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 25242616
benzyl (3aS,4S,6S,6aR)-4-[(1S)-1,2-dihydroxyethyl]-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 25242761
1-O-benzyl 2-O-methyl (2R,3S,4S)-3-[(2S)-2-hydroxy-2-[(2S)-oxiran-2-yl]ethyl]-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate
CID 101133635
benzyl (3aS,5S,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate
CID 101715079
tert-butyl (2R,4R)-2-[(R)-[(1S,2S,3R)-2-ethoxycarbonyl-3-(phenylmethoxymethyl)cyclopropyl]-hydroxymethyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 102023281

Frequently Asked Questions

What is the IUPAC name of methyl (3S,7S,8R,10S)-10-hydroxy-6,6-dimethyl-5-oxo-1-phenyl-4,9-dioxa-2-azatricyclo[5.2.1.03,8]decane-2-carboxylate?
The IUPAC name of methyl (3S,7S,8R,10S)-10-hydroxy-6,6-dimethyl-5-oxo-1-phenyl-4,9-dioxa-2-azatricyclo[5.2.1.03,8]decane-2-carboxylate (CID 135019659) is methyl (3S,7S,8R,10S)-10-hydroxy-6,6-dimethyl-5-oxo-1-phenyl-4,9-dioxa-2-azatricyclo[5.2.1.03,8]decane-2-carboxylate.
What is the SMILES notation for methyl (3S,7S,8R,10S)-10-hydroxy-6,6-dimethyl-5-oxo-1-phenyl-4,9-dioxa-2-azatricyclo[5.2.1.03,8]decane-2-carboxylate?
The canonical SMILES for methyl (3S,7S,8R,10S)-10-hydroxy-6,6-dimethyl-5-oxo-1-phenyl-4,9-dioxa-2-azatricyclo[5.2.1.03,8]decane-2-carboxylate is COC(=O)N1[C@H]2OC(=O)C(C)(C)[C@@H]3[C@H]2OC1(c1ccccc1)[C@H]3O.
What is the InChIKey of methyl (3S,7S,8R,10S)-10-hydroxy-6,6-dimethyl-5-oxo-1-phenyl-4,9-dioxa-2-azatricyclo[5.2.1.03,8]decane-2-carboxylate?
The InChIKey is SLVZRWIWKQTELG-PXCWYWECSA-N. The full InChI is InChI=1S/C17H19NO6/c1-16(2)10-11-13(23-14(16)20)18(15(21)22-3)17(24-11,12(10)19)9-7-5-4-6-8-9/h4-8,10-13,19H,1-3H3/t10-,11-,12+,13+,17?/m1/s1.
What are the key properties of methyl (3S,7S,8R,10S)-10-hydroxy-6,6-dimethyl-5-oxo-1-phenyl-4,9-dioxa-2-azatricyclo[5.2.1.03,8]decane-2-carboxylate?
methyl (3S,7S,8R,10S)-10-hydroxy-6,6-dimethyl-5-oxo-1-phenyl-4,9-dioxa-2-azatricyclo[5.2.1.03,8]decane-2-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,7S,8R,10S)-10-hydroxy-6,6-dimethyl-5-oxo-1-phenyl-4,9-dioxa-2-azatricyclo[5.2.1.03,8]decane-2-carboxylate is sourced from PubChem (CID 135019659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).