methyl (3aR,6R,7aR)-3-acetyl-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate

C47H55NO18 — CID 135038612

IUPACmethyl (3aR,6R,7aR)-3-acetyl-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCOC(=O)[C@@]1(OCC2OC(OC)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C[C@H]2OC(=O)N(C(C)=O)[C@H]2C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C47H55NO18/c1-28(49)48-38-35(65-46(48)54)22-47(45(53)56-6,66-41(38)40(63-31(4)52)36(62-30(3)51)26-57-29(2)50)61-27-37-39(58-23-32-16-10-7-11-17-32)42(59-24-33-18-12-8-13-19-33)43(44(55-5)64-37)60-25-34-20-14-9-15-21-34/h7-21,35-44H,22-27H2,1-6H3/t35-,36-,37?,38-,39?,40-,41?,42?,43?,44?,47-/m1/s1
InChIKeyUDOAWCFNMDLBGR-WIWQAAQZSA-N
MW921.95 g/mol
LogP3.95
Rot. Bonds20

About methyl (3aR,6R,7aR)-3-acetyl-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate

methyl (3aR,6R,7aR)-3-acetyl-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate (PubChem CID 135038612) has the molecular formula C47H55NO18 and a molecular weight of 921.95 g/mol. Its IUPAC name is methyl (3aR,6R,7aR)-3-acetyl-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6R,7aR)-3-acetyl-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
PubChem CID135038612
Molecular FormulaC47H55NO18
Molecular Weight921.95 g/mol
Exact Mass921.34
IUPAC Namemethyl (3aR,6R,7aR)-3-acetyl-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCOC(=O)[C@@]1(OCC2OC(OC)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C[C@H]2OC(=O)N(C(C)=O)[C@H]2C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C47H55NO18/c1-28(49)48-38-35(65-46(48)54)22-47(45(53)56-6,66-41(38)40(63-31(4)52)36(62-30(3)51)26-57-29(2)50)61-27-37-39(58-23-32-16-10-7-11-17-32)42(59-24-33-18-12-8-13-19-33)43(44(55-5)64-37)60-25-34-20-14-9-15-21-34/h7-21,35-44H,22-27H2,1-6H3/t35-,36-,37?,38-,39?,40-,41?,42?,43?,44?,47-/m1/s1
InChIKeyUDOAWCFNMDLBGR-WIWQAAQZSA-N
XLogP3.95
TPSA216.42 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.95
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze methyl (3aR,6R,7aR)-3-acetyl-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate with MolForge

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Related Compounds

methyl (4aR,6R,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-6-[4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxycyclohexyl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
CID 134140925
methyl (3aR,6R,7aR)-6-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-benzoyloxy-3,4-dimethyloxan-2-yl]methoxy]-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 159903120
methyl (2S,4S,5S)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2-[[(3S,4S,6S)-4,5-dibenzoyloxy-6-methyl-3-phenylmethoxyoxan-2-yl]methoxy]-3-fluorooxane-2-carboxylate
CID 168416449
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 10605612
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetyl]oxan-2-yl]methyl acetate
CID 11051075
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11147623
[(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-prop-2-enoxyoxan-2-yl]methoxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 11181717
(3aR,4R,6R,7S,7aR)-7-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetyl-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
CID 11262950
methyl (2S,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-2-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4R,5R,6R)-2-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-pent-4-enoxy-4-phenylmethoxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 16145161
methyl (2S,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-2-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-6-pent-4-enoxy-4-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 16146823
[(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 24777481
[5-(Acetamido-N-benzyloxycarbonyl)-pentyl]-(methyl 2-O-acetyl-3-O-benzyl-alpha-L-idopyranosyluronate)-(1,4)-O-6-O-acetyl-2-azido-3-O-benzyl-2-deoxy-alpha-D-glucopyranoside
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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6R,7aR)-3-acetyl-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl (3aR,6R,7aR)-3-acetyl-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate (CID 135038612) is methyl (3aR,6R,7aR)-3-acetyl-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl (3aR,6R,7aR)-3-acetyl-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl (3aR,6R,7aR)-3-acetyl-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate is COC(=O)[C@@]1(OCC2OC(OC)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C[C@H]2OC(=O)N(C(C)=O)[C@H]2C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (3aR,6R,7aR)-3-acetyl-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The InChIKey is UDOAWCFNMDLBGR-WIWQAAQZSA-N. The full InChI is InChI=1S/C47H55NO18/c1-28(49)48-38-35(65-46(48)54)22-47(45(53)56-6,66-41(38)40(63-31(4)52)36(62-30(3)51)26-57-29(2)50)61-27-37-39(58-23-32-16-10-7-11-17-32)42(59-24-33-18-12-8-13-19-33)43(44(55-5)64-37)60-25-34-20-14-9-15-21-34/h7-21,35-44H,22-27H2,1-6H3/t35-,36-,37?,38-,39?,40-,41?,42?,43?,44?,47-/m1/s1.
What are the key properties of methyl (3aR,6R,7aR)-3-acetyl-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
methyl (3aR,6R,7aR)-3-acetyl-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate has a molecular weight of 921.95 g/mol, XLogP of 3.95, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6R,7aR)-3-acetyl-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 135038612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).