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

C20H31NO11 — CID 11605016

IUPACmethyl (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
SMILESCOC(=O)[C@H](C[C@]1(C(=O)OC)C[C@H]2OC[C@@H](OC(C)=O)[C@H](O)[C@H]2O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO11/c1-10(22)30-13-9-29-12-8-20(17(25)28-6,31-15(12)14(13)23)7-11(16(24)27-5)21-18(26)32-19(2,3)4/h11-15,23H,7-9H2,1-6H3,(H,21,26)/t11-,12+,13+,14-,15-,20+/m0/s1
InChIKeyUJEYETCWAHVHNM-KTWNMUROSA-N
MW461.46 g/mol
LogP-0.17
Rot. Bonds6

About 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

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 (PubChem CID 11605016) has the molecular formula C20H31NO11 and a molecular weight of 461.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11605016
Molecular FormulaC20H31NO11
Molecular Weight461.46 g/mol
Exact Mass461.19
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H](C[C@]1(C(=O)OC)C[C@H]2OC[C@@H](OC(C)=O)[C@H](O)[C@H]2O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO11/c1-10(22)30-13-9-29-12-8-20(17(25)28-6,31-15(12)14(13)23)7-11(16(24)27-5)21-18(26)32-19(2,3)4/h11-15,23H,7-9H2,1-6H3,(H,21,26)/t11-,12+,13+,14-,15-,20+/m0/s1
InChIKeyUJEYETCWAHVHNM-KTWNMUROSA-N
XLogP-0.17
TPSA155.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.46
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

Dysiherbaine
CID 9839436
Neodysiherbaine A
CID 11460505
(2R,3aR,6S,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6-hydroxy-7-(methylazaniumyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 15450383
2,4-Epi-neodysiherbaine
CID 73755077
10-hydroxy-methyl-neodysiherbaine A
CID 16049825
(2R,3aR,6R,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 72199686
(2r,3ar,6r,7s,7ar)-2-[(2s)-2-Amino-3-Hydroxy-3-Oxo-Propyl]-6,7-Dihydroxy-3,3a,5,6,7,7a-Hexahydrofuro[4,5-B]pyran-2-Carboxylic Acid
CID 11659304
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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H](C[C@]1(C(=O)OC)C[C@H]2OC[C@@H](OC(C)=O)[C@H](O)[C@H]2O1)NC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is UJEYETCWAHVHNM-KTWNMUROSA-N. The full InChI is InChI=1S/C20H31NO11/c1-10(22)30-13-9-29-12-8-20(17(25)28-6,31-15(12)14(13)23)7-11(16(24)27-5)21-18(26)32-19(2,3)4/h11-15,23H,7-9H2,1-6H3,(H,21,26)/t11-,12+,13+,14-,15-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 461.46 g/mol, XLogP of -0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11605016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).