[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-methoxy-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate

C37H42O18 — CID 11228076

IUPAC[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-methoxy-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
SMILESCO[C@H]1O[C@@H]2CO[C@H]([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O[C@@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C37H42O18/c1-19(38)46-17-26(48-20(2)39)28(49-21(3)40)30(50-22(4)41)33(51-23(5)42)37-47-18-27-29(55-37)31(53-34(43)24-13-9-7-10-14-24)32(36(45-6)52-27)54-35(44)25-15-11-8-12-16-25/h7-16,26-33,36-37H,17-18H2,1-6H3/t26-,27+,28+,29-,30+,31-,32+,33-,36-,37-/m0/s1
InChIKeyLDAHSCALEOQHDZ-HPMUXUACSA-N
MW774.73 g/mol
LogP1.84
Rot. Bonds15

About [(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-methoxy-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate

[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-methoxy-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate (PubChem CID 11228076) has the molecular formula C37H42O18 and a molecular weight of 774.73 g/mol. Its IUPAC name is [(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-methoxy-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate.

Molecular Properties

Compound Name[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-methoxy-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
PubChem CID11228076
Molecular FormulaC37H42O18
Molecular Weight774.73 g/mol
Exact Mass774.24
IUPAC Name[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-methoxy-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
SMILESCO[C@H]1O[C@@H]2CO[C@H]([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O[C@@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C37H42O18/c1-19(38)46-17-26(48-20(2)39)28(49-21(3)40)30(50-22(4)41)33(51-23(5)42)37-47-18-27-29(55-37)31(53-34(43)24-13-9-7-10-14-24)32(36(45-6)52-27)54-35(44)25-15-11-8-12-16-25/h7-16,26-33,36-37H,17-18H2,1-6H3/t26-,27+,28+,29-,30+,31-,32+,33-,36-,37-/m0/s1
InChIKeyLDAHSCALEOQHDZ-HPMUXUACSA-N
XLogP1.84
TPSA221.02 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.73
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-methoxy-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate with MolForge

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Related Compounds

[(4aR,6R,7R,8S,8aR)-7-benzoyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11834862
[(2S,4aR,6R,7R,8R,8aS)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11188332
[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173471
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450
[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-8-phenoxycarbothioyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10885853
[(2R,4aS,6R,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 126968460
[(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 134427493
[(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 71207104
[(2R,3R,4S,5S,6S)-2-(aminomethyl)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 10601643
[(2R,3R,4S,5R,6R)-3-[[(2R,4aR,6S,7R,8R,8aR)-7-benzoyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11228285
[(2R,3R,4S,5R,6S)-6-[[(4aR,6R,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101244168
[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6,6-bis[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]hexyl] acetate
CID 11297845

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-methoxy-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The IUPAC name of [(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-methoxy-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate (CID 11228076) is [(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-methoxy-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate.
What is the SMILES notation for [(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-methoxy-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The canonical SMILES for [(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-methoxy-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate is CO[C@H]1O[C@@H]2CO[C@H]([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O[C@@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-methoxy-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The InChIKey is LDAHSCALEOQHDZ-HPMUXUACSA-N. The full InChI is InChI=1S/C37H42O18/c1-19(38)46-17-26(48-20(2)39)28(49-21(3)40)30(50-22(4)41)33(51-23(5)42)37-47-18-27-29(55-37)31(53-34(43)24-13-9-7-10-14-24)32(36(45-6)52-27)54-35(44)25-15-11-8-12-16-25/h7-16,26-33,36-37H,17-18H2,1-6H3/t26-,27+,28+,29-,30+,31-,32+,33-,36-,37-/m0/s1.
What are the key properties of [(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-methoxy-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-methoxy-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate has a molecular weight of 774.73 g/mol, XLogP of 1.84, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-methoxy-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate is sourced from PubChem (CID 11228076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).