methyl (2R,3aR,6S,7R,7aS)-7-acetyloxy-6-(2,2-dimethylpropanoyloxy)-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

C25H39NO12 — CID 11577514

IUPACmethyl (2R,3aR,6S,7R,7aS)-7-acetyloxy-6-(2,2-dimethylpropanoyloxy)-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
SMILESCOC(=O)[C@H](C[C@]1(C(=O)OC)C[C@H]2OC[C@H](OC(=O)C(C)(C)C)[C@@H](OC(C)=O)[C@H]2O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H39NO12/c1-13(27)35-17-16(36-20(29)23(2,3)4)12-34-15-11-25(21(30)33-9,37-18(15)17)10-14(19(28)32-8)26-22(31)38-24(5,6)7/h14-18H,10-12H2,1-9H3,(H,26,31)/t14-,15+,16-,17+,18-,25+/m0/s1
InChIKeyDBGHOWGYCIPWAN-LKHDEUKNSA-N
MW545.58 g/mol
LogP1.43
Rot. Bonds7

About methyl (2R,3aR,6S,7R,7aS)-7-acetyloxy-6-(2,2-dimethylpropanoyloxy)-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

methyl (2R,3aR,6S,7R,7aS)-7-acetyloxy-6-(2,2-dimethylpropanoyloxy)-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 (PubChem CID 11577514) has the molecular formula C25H39NO12 and a molecular weight of 545.58 g/mol. Its IUPAC name is methyl (2R,3aR,6S,7R,7aS)-7-acetyloxy-6-(2,2-dimethylpropanoyloxy)-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.

Molecular Properties

Compound Namemethyl (2R,3aR,6S,7R,7aS)-7-acetyloxy-6-(2,2-dimethylpropanoyloxy)-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
PubChem CID11577514
Molecular FormulaC25H39NO12
Molecular Weight545.58 g/mol
Exact Mass545.25
IUPAC Namemethyl (2R,3aR,6S,7R,7aS)-7-acetyloxy-6-(2,2-dimethylpropanoyloxy)-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
SMILESCOC(=O)[C@H](C[C@]1(C(=O)OC)C[C@H]2OC[C@H](OC(=O)C(C)(C)C)[C@@H](OC(C)=O)[C@H]2O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H39NO12/c1-13(27)35-17-16(36-20(29)23(2,3)4)12-34-15-11-25(21(30)33-9,37-18(15)17)10-14(19(28)32-8)26-22(31)38-24(5,6)7/h14-18H,10-12H2,1-9H3,(H,26,31)/t14-,15+,16-,17+,18-,25+/m0/s1
InChIKeyDBGHOWGYCIPWAN-LKHDEUKNSA-N
XLogP1.43
TPSA161.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (2R,3aR,6S,7R,7aS)-7-acetyloxy-6-(2,2-dimethylpropanoyloxy)-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 with MolForge

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Related Compounds

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
[(2R,3'S,3aR,6S,7R,7aR)-7-hydroxy-3'-[(2-methylpropan-2-yl)oxycarbonylamino]-2'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,5'-oxane]-6-yl] acetate
CID 11689880
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
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
Dimethyl 5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate
CID 18669665
dimethyl (2R,4R,5R)-5-[(1R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate
CID 23563693
dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate
CID 59039535
methyl (2S,4R,5R)-4-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate
CID 160630021

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3aR,6S,7R,7aS)-7-acetyloxy-6-(2,2-dimethylpropanoyloxy)-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?
The IUPAC name of methyl (2R,3aR,6S,7R,7aS)-7-acetyloxy-6-(2,2-dimethylpropanoyloxy)-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 11577514) is methyl (2R,3aR,6S,7R,7aS)-7-acetyloxy-6-(2,2-dimethylpropanoyloxy)-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.
What is the SMILES notation for methyl (2R,3aR,6S,7R,7aS)-7-acetyloxy-6-(2,2-dimethylpropanoyloxy)-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?
The canonical SMILES for methyl (2R,3aR,6S,7R,7aS)-7-acetyloxy-6-(2,2-dimethylpropanoyloxy)-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 is COC(=O)[C@H](C[C@]1(C(=O)OC)C[C@H]2OC[C@H](OC(=O)C(C)(C)C)[C@@H](OC(C)=O)[C@H]2O1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R,3aR,6S,7R,7aS)-7-acetyloxy-6-(2,2-dimethylpropanoyloxy)-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?
The InChIKey is DBGHOWGYCIPWAN-LKHDEUKNSA-N. The full InChI is InChI=1S/C25H39NO12/c1-13(27)35-17-16(36-20(29)23(2,3)4)12-34-15-11-25(21(30)33-9,37-18(15)17)10-14(19(28)32-8)26-22(31)38-24(5,6)7/h14-18H,10-12H2,1-9H3,(H,26,31)/t14-,15+,16-,17+,18-,25+/m0/s1.
What are the key properties of methyl (2R,3aR,6S,7R,7aS)-7-acetyloxy-6-(2,2-dimethylpropanoyloxy)-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?
methyl (2R,3aR,6S,7R,7aS)-7-acetyloxy-6-(2,2-dimethylpropanoyloxy)-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 has a molecular weight of 545.58 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3aR,6S,7R,7aS)-7-acetyloxy-6-(2,2-dimethylpropanoyloxy)-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 is sourced from PubChem (CID 11577514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).