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

C17H29NO8 — CID 24767383

IUPACmethyl (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
SMILESCOC(=O)[C@@]1(CO)C[C@H]2OC[C@@H](OC)[C@@H](N(C)C(=O)OC(C)(C)C)[C@H]2O1
InChIInChI=1S/C17H29NO8/c1-16(2,3)26-15(21)18(4)12-11(22-5)8-24-10-7-17(9-19,14(20)23-6)25-13(10)12/h10-13,19H,7-9H2,1-6H3/t10-,11-,12-,13+,17+/m1/s1
InChIKeyCIECMVMRTUKFNE-QVDOCOBGSA-N
MW375.42 g/mol
LogP0.33
Rot. Bonds4

About 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

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 (PubChem CID 24767383) has the molecular formula C17H29NO8 and a molecular weight of 375.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID24767383
Molecular FormulaC17H29NO8
Molecular Weight375.42 g/mol
Exact Mass375.19
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]1(CO)C[C@H]2OC[C@@H](OC)[C@@H](N(C)C(=O)OC(C)(C)C)[C@H]2O1
InChIInChI=1S/C17H29NO8/c1-16(2,3)26-15(21)18(4)12-11(22-5)8-24-10-7-17(9-19,14(20)23-6)25-13(10)12/h10-13,19H,7-9H2,1-6H3/t10-,11-,12-,13+,17+/m1/s1
InChIKeyCIECMVMRTUKFNE-QVDOCOBGSA-N
XLogP0.33
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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 (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 (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,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,6R,7S,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 11605016
methyl (2R,3aR,6S,7S,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 11661701
methyl (2R,3aR,7S,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 11675760
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
3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(1S,2S)-4-hydroxy-1,2-di(propan-2-yloxy)butyl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 23636178
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]1(CO)C[C@H]2OC[C@@H](OC)[C@@H](N(C)C(=O)OC(C)(C)C)[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is CIECMVMRTUKFNE-QVDOCOBGSA-N. The full InChI is InChI=1S/C17H29NO8/c1-16(2,3)26-15(21)18(4)12-11(22-5)8-24-10-7-17(9-19,14(20)23-6)25-13(10)12/h10-13,19H,7-9H2,1-6H3/t10-,11-,12-,13+,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 375.42 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24767383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).