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

C21H33NO10 — CID 11102562

IUPACmethyl (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
SMILESCOC(=O)[C@H](C[C@]1(C(=O)OC)C[C@H]2OC[C@H]3OC(C)(C)O[C@H]3[C@H]2O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO10/c1-19(2,3)32-18(25)22-11(16(23)26-6)8-21(17(24)27-7)9-12-14(31-21)15-13(10-28-12)29-20(4,5)30-15/h11-15H,8-10H2,1-7H3,(H,22,25)/t11-,12+,13+,14-,15+,21+/m0/s1
InChIKeyJGTADBIKIYBJDA-QGPHIVBGSA-N
MW459.49 g/mol
LogP1.06
Rot. Bonds5

About 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

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 (PubChem CID 11102562) has the molecular formula C21H33NO10 and a molecular weight of 459.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11102562
Molecular FormulaC21H33NO10
Molecular Weight459.49 g/mol
Exact Mass459.21
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H](C[C@]1(C(=O)OC)C[C@H]2OC[C@H]3OC(C)(C)O[C@H]3[C@H]2O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO10/c1-19(2,3)32-18(25)22-11(16(23)26-6)8-21(17(24)27-7)9-12-14(31-21)15-13(10-28-12)29-20(4,5)30-15/h11-15H,8-10H2,1-7H3,(H,22,25)/t11-,12+,13+,14-,15+,21+/m0/s1
InChIKeyJGTADBIKIYBJDA-QGPHIVBGSA-N
XLogP1.06
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-O'-tert-butyl 2-O'-methyl (1S,2R,2'S,6R,9R,11R)-4,4-dimethyl-5'-oxospiro[3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11,4'-pyrrolidine]-1',2'-dicarboxylate
CID 11112748
2,3:5,9-Dianhydro-4-deoxy-3-C-[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-methoxy-3-oxopropyl]-7,8-O-(1-methylethylidene)-D-erythro-D-galacto-nonitol
CID 11597817
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
tert-butyl (2S)-3-[(2R,3aR,6R,7R,7aR)-6,7-dihydroxy-2-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54762769
ditert-butyl (1S,2R,2'S,6R,9R,11R)-4,4-dimethyl-5'-oxospiro[3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11,4'-pyrrolidine]-1',2'-dicarboxylate
CID 54762770
tert-butyl (2S)-3-[(1S,2R,6R,9R,11R)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134944634
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
methyl (3aR,6R,7aR)-6-[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-4-yl]-1-hydroxybutan-2-yl]oxy-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 58153191
methyl (3aR,6S,7aR)-4-[(1R)-2-[[(3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-methoxycarbonyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-1-hydroxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 58153219
methyl (3aR,6S,7aR)-4-[(1R,2R)-2-[[(3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-methoxycarbonyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-1-hydroxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 58153222

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H](C[C@]1(C(=O)OC)C[C@H]2OC[C@H]3OC(C)(C)O[C@H]3[C@H]2O1)NC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is JGTADBIKIYBJDA-QGPHIVBGSA-N. The full InChI is InChI=1S/C21H33NO10/c1-19(2,3)32-18(25)22-11(16(23)26-6)8-21(17(24)27-7)9-12-14(31-21)15-13(10-28-12)29-20(4,5)30-15/h11-15H,8-10H2,1-7H3,(H,22,25)/t11-,12+,13+,14-,15+,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 459.49 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11102562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).