methyl (2S,3aR,7R,7aR)-2-(hydroxymethyl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate

C16H27NO7 — CID 24767599

IUPACmethyl (2S,3aR,7R,7aR)-2-(hydroxymethyl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
SMILESCOC(=O)[C@@]1(CO)C[C@H]2OCC[C@@H](N(C)C(=O)OC(C)(C)C)[C@H]2O1
InChIInChI=1S/C16H27NO7/c1-15(2,3)24-14(20)17(4)10-6-7-22-11-8-16(9-18,13(19)21-5)23-12(10)11/h10-12,18H,6-9H2,1-5H3/t10-,11-,12-,16+/m1/s1
InChIKeyACEICYKHWKDQHO-QHSOUUPTSA-N
MW345.39 g/mol
LogP0.70
Rot. Bonds3

About methyl (2S,3aR,7R,7aR)-2-(hydroxymethyl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate

methyl (2S,3aR,7R,7aR)-2-(hydroxymethyl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate (PubChem CID 24767599) has the molecular formula C16H27NO7 and a molecular weight of 345.39 g/mol. Its IUPAC name is methyl (2S,3aR,7R,7aR)-2-(hydroxymethyl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,7R,7aR)-2-(hydroxymethyl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
PubChem CID24767599
Molecular FormulaC16H27NO7
Molecular Weight345.39 g/mol
Exact Mass345.18
IUPAC Namemethyl (2S,3aR,7R,7aR)-2-(hydroxymethyl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
SMILESCOC(=O)[C@@]1(CO)C[C@H]2OCC[C@@H](N(C)C(=O)OC(C)(C)C)[C@H]2O1
InChIInChI=1S/C16H27NO7/c1-15(2,3)24-14(20)17(4)10-6-7-22-11-8-16(9-18,13(19)21-5)23-12(10)11/h10-12,18H,6-9H2,1-5H3/t10-,11-,12-,16+/m1/s1
InChIKeyACEICYKHWKDQHO-QHSOUUPTSA-N
XLogP0.70
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3aR,7R,7aR)-2-(hydroxymethyl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 24766098
methyl (2S,3aR,6R,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 17759362
methyl (1R,2R,6S,9R,11S)-11-(hydroxymethyl)-3-methyl-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 17759364
methyl (2S,3aR,6R,7R,7aR)-6-(2,2-dimethylpropanoyloxy)-2-(hydroxymethyl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 24767281
methyl (2S,3aR,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 24767283
methyl (2S,3aR,6S,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 24767382
methyl (2S,3aR,6S,7R,7aR)-2-(hydroxymethyl)-6-methoxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 24767383
methyl (1R,2R,6S,9R,11S)-3-ethyl-11-(hydroxymethyl)-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 24767385
methyl (2S,3aR,6R,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,2-dimethylpropanoyloxy)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 24767490
methyl (2S,3aR,6R,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 24767598
methyl (2S,3aR,6S,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 24767603
6-[2-[[7-Formyl-5-hydroxy-3-(hydroxymethyl)-2-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 144901984

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,7R,7aR)-2-(hydroxymethyl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate?
The IUPAC name of methyl (2S,3aR,7R,7aR)-2-(hydroxymethyl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate (CID 24767599) is methyl (2S,3aR,7R,7aR)-2-(hydroxymethyl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,7R,7aR)-2-(hydroxymethyl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,7R,7aR)-2-(hydroxymethyl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate is COC(=O)[C@@]1(CO)C[C@H]2OCC[C@@H](N(C)C(=O)OC(C)(C)C)[C@H]2O1.
What is the InChIKey of methyl (2S,3aR,7R,7aR)-2-(hydroxymethyl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate?
The InChIKey is ACEICYKHWKDQHO-QHSOUUPTSA-N. The full InChI is InChI=1S/C16H27NO7/c1-15(2,3)24-14(20)17(4)10-6-7-22-11-8-16(9-18,13(19)21-5)23-12(10)11/h10-12,18H,6-9H2,1-5H3/t10-,11-,12-,16+/m1/s1.
What are the key properties of methyl (2S,3aR,7R,7aR)-2-(hydroxymethyl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate?
methyl (2S,3aR,7R,7aR)-2-(hydroxymethyl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate has a molecular weight of 345.39 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,7R,7aR)-2-(hydroxymethyl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate is sourced from PubChem (CID 24767599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).