2-O-[(4aR,7R,8S,8aR)-8-acetyloxy-6-fluoro-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl] benzene-1,2-dicarboxylate

C38H49FO22 — CID 10865837

IUPAC2-O-[(4aR,7R,8S,8aR)-8-acetyloxy-6-fluoro-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl] benzene-1,2-dicarboxylate
SMILESCO[C@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccccc3C(=O)O[C@H]3C(F)O[C@@H]4COC(C)(C)O[C@H]4[C@@H]3OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C38H49FO22/c1-15(40)53-27-22(59-37(32(56-18(4)43)29(27)54-16(2)41)51-12-21-24(44)25(45)26(46)36(49-7)58-21)13-50-34(47)19-10-8-9-11-20(19)35(48)60-31-30(55-17(3)42)28-23(57-33(31)39)14-52-38(5,6)61-28/h8-11,21-33,36-37,44-46H,12-14H2,1-7H3/t21-,22-,23-,24-,25+,26-,27-,28-,29+,30+,31-,32-,33?,36+,37-/m1/s1
InChIKeyVGBGEXIRYWUXES-WDRRHISKSA-N
MW876.79 g/mol
LogP-0.86
Rot. Bonds13

About 2-O-[(4aR,7R,8S,8aR)-8-acetyloxy-6-fluoro-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl] benzene-1,2-dicarboxylate

2-O-[(4aR,7R,8S,8aR)-8-acetyloxy-6-fluoro-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl] benzene-1,2-dicarboxylate (PubChem CID 10865837) has the molecular formula C38H49FO22 and a molecular weight of 876.79 g/mol. Its IUPAC name is 2-O-[(4aR,7R,8S,8aR)-8-acetyloxy-6-fluoro-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(4aR,7R,8S,8aR)-8-acetyloxy-6-fluoro-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl] benzene-1,2-dicarboxylate
PubChem CID10865837
Molecular FormulaC38H49FO22
Molecular Weight876.79 g/mol
Exact Mass876.27
IUPAC Name2-O-[(4aR,7R,8S,8aR)-8-acetyloxy-6-fluoro-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl] benzene-1,2-dicarboxylate
SMILESCO[C@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccccc3C(=O)O[C@H]3C(F)O[C@@H]4COC(C)(C)O[C@H]4[C@@H]3OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C38H49FO22/c1-15(40)53-27-22(59-37(32(56-18(4)43)29(27)54-16(2)41)51-12-21-24(44)25(45)26(46)36(49-7)58-21)13-50-34(47)19-10-8-9-11-20(19)35(48)60-31-30(55-17(3)42)28-23(57-33(31)39)14-52-38(5,6)61-28/h8-11,21-33,36-37,44-46H,12-14H2,1-7H3/t21-,22-,23-,24-,25+,26-,27-,28-,29+,30+,31-,32-,33?,36+,37-/m1/s1
InChIKeyVGBGEXIRYWUXES-WDRRHISKSA-N
XLogP-0.86
TPSA283.10 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.79
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-O-[(4aR,7R,8S,8aR)-8-acetyloxy-6-fluoro-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl] benzene-1,2-dicarboxylate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S,5R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]methoxy]oxan-2-yl]methyl acetate
CID 59022374
[(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 101264141
[(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate
CID 11136929
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S,5R)-5-[(4S,5R)-2,2-dimethyl-5-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]oxan-2-yl]methyl acetate
CID 59022340
[(4aS,6S,7R,7aR)-7-benzoyloxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl benzoate
CID 1051146
[(2S,3R,4S,5R)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate
CID 98172644
[(2S,3R,4S,5S)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate
CID 98172645
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 10974110
[(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 99664232
[(3R,4R,5R)-4-acetyloxy-3,5-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate
CID 45050673
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-phenylmethoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate
CID 101236249
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 10416815

Frequently Asked Questions

What is the IUPAC name of 2-O-[(4aR,7R,8S,8aR)-8-acetyloxy-6-fluoro-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl] benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[(4aR,7R,8S,8aR)-8-acetyloxy-6-fluoro-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl] benzene-1,2-dicarboxylate (CID 10865837) is 2-O-[(4aR,7R,8S,8aR)-8-acetyloxy-6-fluoro-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(4aR,7R,8S,8aR)-8-acetyloxy-6-fluoro-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(4aR,7R,8S,8aR)-8-acetyloxy-6-fluoro-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl] benzene-1,2-dicarboxylate is CO[C@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccccc3C(=O)O[C@H]3C(F)O[C@@H]4COC(C)(C)O[C@H]4[C@@H]3OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-O-[(4aR,7R,8S,8aR)-8-acetyloxy-6-fluoro-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl] benzene-1,2-dicarboxylate?
The InChIKey is VGBGEXIRYWUXES-WDRRHISKSA-N. The full InChI is InChI=1S/C38H49FO22/c1-15(40)53-27-22(59-37(32(56-18(4)43)29(27)54-16(2)41)51-12-21-24(44)25(45)26(46)36(49-7)58-21)13-50-34(47)19-10-8-9-11-20(19)35(48)60-31-30(55-17(3)42)28-23(57-33(31)39)14-52-38(5,6)61-28/h8-11,21-33,36-37,44-46H,12-14H2,1-7H3/t21-,22-,23-,24-,25+,26-,27-,28-,29+,30+,31-,32-,33?,36+,37-/m1/s1.
What are the key properties of 2-O-[(4aR,7R,8S,8aR)-8-acetyloxy-6-fluoro-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl] benzene-1,2-dicarboxylate?
2-O-[(4aR,7R,8S,8aR)-8-acetyloxy-6-fluoro-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl] benzene-1,2-dicarboxylate has a molecular weight of 876.79 g/mol, XLogP of -0.86, 13 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(4aR,7R,8S,8aR)-8-acetyloxy-6-fluoro-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 10865837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).