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

C20H31NO10 — CID 11619204

IUPACmethyl (2R,3aR,6S,7aR)-6-acetyloxy-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(C)=O)C[C@H]2O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO10/c1-11(22)29-12-7-14-15(28-10-12)9-20(30-14,17(24)27-6)8-13(16(23)26-5)21-18(25)31-19(2,3)4/h12-15H,7-10H2,1-6H3,(H,21,25)/t12-,13-,14+,15+,20+/m0/s1
InChIKeyIGUCGLCFEWSFQX-AHGCTEEOSA-N
MW445.47 g/mol
LogP0.86
Rot. Bonds6

About methyl (2R,3aR,6S,7aR)-6-acetyloxy-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,7aR)-6-acetyloxy-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 11619204) has the molecular formula C20H31NO10 and a molecular weight of 445.47 g/mol. Its IUPAC name is methyl (2R,3aR,6S,7aR)-6-acetyloxy-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,7aR)-6-acetyloxy-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 CID11619204
Molecular FormulaC20H31NO10
Molecular Weight445.47 g/mol
Exact Mass445.19
IUPAC Namemethyl (2R,3aR,6S,7aR)-6-acetyloxy-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(C)=O)C[C@H]2O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO10/c1-11(22)29-12-7-14-15(28-10-12)9-20(30-14,17(24)27-6)8-13(16(23)26-5)21-18(25)31-19(2,3)4/h12-15H,7-10H2,1-6H3,(H,21,25)/t12-,13-,14+,15+,20+/m0/s1
InChIKeyIGUCGLCFEWSFQX-AHGCTEEOSA-N
XLogP0.86
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2R,3aR,6S,7aR)-6-acetyloxy-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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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3aR,6S,7aR)-6-acetyloxy-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,7aR)-6-acetyloxy-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 11619204) is methyl (2R,3aR,6S,7aR)-6-acetyloxy-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,7aR)-6-acetyloxy-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,7aR)-6-acetyloxy-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(C)=O)C[C@H]2O1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R,3aR,6S,7aR)-6-acetyloxy-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 IGUCGLCFEWSFQX-AHGCTEEOSA-N. The full InChI is InChI=1S/C20H31NO10/c1-11(22)29-12-7-14-15(28-10-12)9-20(30-14,17(24)27-6)8-13(16(23)26-5)21-18(25)31-19(2,3)4/h12-15H,7-10H2,1-6H3,(H,21,25)/t12-,13-,14+,15+,20+/m0/s1.
What are the key properties of methyl (2R,3aR,6S,7aR)-6-acetyloxy-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,7aR)-6-acetyloxy-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 445.47 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3aR,6S,7aR)-6-acetyloxy-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 11619204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).