methyl (1S,2R,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dioxo-3,5,8,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecane-11-carboxylate

C18H27NO12S — CID 11576621

IUPACmethyl (1S,2R,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dioxo-3,5,8,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecane-11-carboxylate
SMILESCOC(=O)[C@H](C[C@]1(C(=O)OC)C[C@H]2OC[C@@H]3OS(=O)(=O)O[C@@H]3[C@H]2O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO12S/c1-17(2,3)29-16(22)19-9(14(20)25-4)6-18(15(21)26-5)7-10-12(28-18)13-11(8-27-10)30-32(23,24)31-13/h9-13H,6-8H2,1-5H3,(H,19,22)/t9-,10+,11-,12-,13-,18+/m0/s1
InChIKeyMRXVPONJFBRZCJ-CTQMWBPQSA-N
MW481.48 g/mol
LogP-0.43
Rot. Bonds5

About methyl (1S,2R,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dioxo-3,5,8,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecane-11-carboxylate

methyl (1S,2R,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dioxo-3,5,8,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecane-11-carboxylate (PubChem CID 11576621) has the molecular formula C18H27NO12S and a molecular weight of 481.48 g/mol. Its IUPAC name is methyl (1S,2R,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dioxo-3,5,8,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecane-11-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dioxo-3,5,8,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecane-11-carboxylate
PubChem CID11576621
Molecular FormulaC18H27NO12S
Molecular Weight481.48 g/mol
Exact Mass481.13
IUPAC Namemethyl (1S,2R,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dioxo-3,5,8,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecane-11-carboxylate
SMILESCOC(=O)[C@H](C[C@]1(C(=O)OC)C[C@H]2OC[C@@H]3OS(=O)(=O)O[C@@H]3[C@H]2O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO12S/c1-17(2,3)29-16(22)19-9(14(20)25-4)6-18(15(21)26-5)7-10-12(28-18)13-11(8-27-10)30-32(23,24)31-13/h9-13H,6-8H2,1-5H3,(H,19,22)/t9-,10+,11-,12-,13-,18+/m0/s1
InChIKeyMRXVPONJFBRZCJ-CTQMWBPQSA-N
XLogP-0.43
TPSA161.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.48
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dioxo-3,5,8,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecane-11-carboxylate with MolForge

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Related Compounds

1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aS)-6-acetyloxy-7-(2,2-dimethylpropanoyloxy)-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate
CID 11627664
methyl (2S)-3-[(1S,2R,6R,9R,11R)-11-[(1S)-1,2-dihydroxyethyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11691161
methyl (2R,3aR,6S,7S,7aS)-6-(2,2-dimethylpropanoyloxy)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-(trifluoromethylsulfonyloxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 11614333
methyl (2R,3aR,6R,7S,7aS)-6-acetyloxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-(trifluoromethylsulfonyloxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 11671570
(1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid
CID 10895562
methyl (2R,3aR,6S,7R,7aR)-6-hydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 11071545
methyl (1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 11102562
methyl (2R,3aR,6R,7R,7aR)-6,7-dihydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 11327576
methyl (2R,3aR,6S,7R,7aR)-6-hydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 11396337
methyl (2R,3aR,7R,7aR)-7-hydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 11495085
methyl (2R,3aR,6R,7R,7aR)-6-acetyloxy-7-hydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 11525465
methyl (2R,3aR,6S,7R,7aS)-7-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 11533471

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dioxo-3,5,8,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecane-11-carboxylate?
The IUPAC name of methyl (1S,2R,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dioxo-3,5,8,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecane-11-carboxylate (CID 11576621) is methyl (1S,2R,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dioxo-3,5,8,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecane-11-carboxylate.
What is the SMILES notation for methyl (1S,2R,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dioxo-3,5,8,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecane-11-carboxylate?
The canonical SMILES for methyl (1S,2R,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dioxo-3,5,8,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecane-11-carboxylate is COC(=O)[C@H](C[C@]1(C(=O)OC)C[C@H]2OC[C@@H]3OS(=O)(=O)O[C@@H]3[C@H]2O1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (1S,2R,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dioxo-3,5,8,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecane-11-carboxylate?
The InChIKey is MRXVPONJFBRZCJ-CTQMWBPQSA-N. The full InChI is InChI=1S/C18H27NO12S/c1-17(2,3)29-16(22)19-9(14(20)25-4)6-18(15(21)26-5)7-10-12(28-18)13-11(8-27-10)30-32(23,24)31-13/h9-13H,6-8H2,1-5H3,(H,19,22)/t9-,10+,11-,12-,13-,18+/m0/s1.
What are the key properties of methyl (1S,2R,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dioxo-3,5,8,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecane-11-carboxylate?
methyl (1S,2R,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dioxo-3,5,8,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecane-11-carboxylate has a molecular weight of 481.48 g/mol, XLogP of -0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dioxo-3,5,8,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecane-11-carboxylate is sourced from PubChem (CID 11576621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).