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

C23H37NO11 — CID 11576996

IUPACmethyl (2R,3aR,6S,7S,7aR)-6-(2,2-dimethylpropanoyloxy)-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(=O)C(C)(C)C)[C@H](O)[C@H]2O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H37NO11/c1-21(2,3)18(27)33-14-11-32-13-10-23(19(28)31-8,34-16(13)15(14)25)9-12(17(26)30-7)24-20(29)35-22(4,5)6/h12-16,25H,9-11H2,1-8H3,(H,24,29)/t12-,13+,14-,15-,16-,23+/m0/s1
InChIKeyJSRBGEJTETTWID-WUWYRYAXSA-N
MW503.55 g/mol
LogP0.86
Rot. Bonds6

About methyl (2R,3aR,6S,7S,7aR)-6-(2,2-dimethylpropanoyloxy)-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,6S,7S,7aR)-6-(2,2-dimethylpropanoyloxy)-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 11576996) has the molecular formula C23H37NO11 and a molecular weight of 503.55 g/mol. Its IUPAC name is methyl (2R,3aR,6S,7S,7aR)-6-(2,2-dimethylpropanoyloxy)-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,6S,7S,7aR)-6-(2,2-dimethylpropanoyloxy)-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 CID11576996
Molecular FormulaC23H37NO11
Molecular Weight503.55 g/mol
Exact Mass503.24
IUPAC Namemethyl (2R,3aR,6S,7S,7aR)-6-(2,2-dimethylpropanoyloxy)-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(=O)C(C)(C)C)[C@H](O)[C@H]2O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H37NO11/c1-21(2,3)18(27)33-14-11-32-13-10-23(19(28)31-8,34-16(13)15(14)25)9-12(17(26)30-7)24-20(29)35-22(4,5)6/h12-16,25H,9-11H2,1-8H3,(H,24,29)/t12-,13+,14-,15-,16-,23+/m0/s1
InChIKeyJSRBGEJTETTWID-WUWYRYAXSA-N
XLogP0.86
TPSA155.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 50.86
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,6S,7S,7aR)-6-(2,2-dimethylpropanoyloxy)-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
(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
2,3:5,9-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
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
(2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid
CID 24767601
2-Ethyl-4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 58092336
methyl (3aR,6S,7aR)-4-[(1R)-2-[[(3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-methoxycarbonyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-1-hydroxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 58153219

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3aR,6S,7S,7aR)-6-(2,2-dimethylpropanoyloxy)-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,6S,7S,7aR)-6-(2,2-dimethylpropanoyloxy)-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 11576996) is methyl (2R,3aR,6S,7S,7aR)-6-(2,2-dimethylpropanoyloxy)-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,6S,7S,7aR)-6-(2,2-dimethylpropanoyloxy)-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,6S,7S,7aR)-6-(2,2-dimethylpropanoyloxy)-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(=O)C(C)(C)C)[C@H](O)[C@H]2O1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R,3aR,6S,7S,7aR)-6-(2,2-dimethylpropanoyloxy)-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 JSRBGEJTETTWID-WUWYRYAXSA-N. The full InChI is InChI=1S/C23H37NO11/c1-21(2,3)18(27)33-14-11-32-13-10-23(19(28)31-8,34-16(13)15(14)25)9-12(17(26)30-7)24-20(29)35-22(4,5)6/h12-16,25H,9-11H2,1-8H3,(H,24,29)/t12-,13+,14-,15-,16-,23+/m0/s1.
What are the key properties of methyl (2R,3aR,6S,7S,7aR)-6-(2,2-dimethylpropanoyloxy)-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,6S,7S,7aR)-6-(2,2-dimethylpropanoyloxy)-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 503.55 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3aR,6S,7S,7aR)-6-(2,2-dimethylpropanoyloxy)-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 11576996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).