[(2R,3R,4S,5S,6R)-6-[[(4aR,5R,7S,8R,8aS)-5-(hydroxymethyl)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

C47H50O17 — CID 101374037

IUPAC[(2R,3R,4S,5S,6R)-6-[[(4aR,5R,7S,8R,8aS)-5-(hydroxymethyl)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
SMILESCO[C@H]1O[C@H](CO)[C@H]2OC(C)(OC)C(C)(OC)O[C@@H]2[C@H]1O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C47H50O17/c1-46(54-4)47(2,55-5)64-37-35(63-46)32(26-48)57-44(53-3)39(37)62-45-38(61-43(52)31-24-16-9-17-25-31)36(60-42(51)30-22-14-8-15-23-30)34(59-41(50)29-20-12-7-13-21-29)33(58-45)27-56-40(49)28-18-10-6-11-19-28/h6-25,32-39,44-45,48H,26-27H2,1-5H3/t32-,33-,34-,35-,36+,37+,38+,39-,44+,45-,46?,47?/m1/s1
InChIKeyKMUAHHXFVXMOLR-HITJUEJZSA-N
MW886.90 g/mol
LogP4.50
Rot. Bonds15

About [(2R,3R,4S,5S,6R)-6-[[(4aR,5R,7S,8R,8aS)-5-(hydroxymethyl)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5S,6R)-6-[[(4aR,5R,7S,8R,8aS)-5-(hydroxymethyl)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 101374037) has the molecular formula C47H50O17 and a molecular weight of 886.90 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-6-[[(4aR,5R,7S,8R,8aS)-5-(hydroxymethyl)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-6-[[(4aR,5R,7S,8R,8aS)-5-(hydroxymethyl)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
PubChem CID101374037
Molecular FormulaC47H50O17
Molecular Weight886.90 g/mol
Exact Mass886.30
IUPAC Name[(2R,3R,4S,5S,6R)-6-[[(4aR,5R,7S,8R,8aS)-5-(hydroxymethyl)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
SMILESCO[C@H]1O[C@H](CO)[C@H]2OC(C)(OC)C(C)(OC)O[C@@H]2[C@H]1O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C47H50O17/c1-46(54-4)47(2,55-5)64-37-35(63-46)32(26-48)57-44(53-3)39(37)62-45-38(61-43(52)31-24-16-9-17-25-31)36(60-42(51)30-22-14-8-15-23-30)34(59-41(50)29-20-12-7-13-21-29)33(58-45)27-56-40(49)28-18-10-6-11-19-28/h6-25,32-39,44-45,48H,26-27H2,1-5H3/t32-,33-,34-,35-,36+,37+,38+,39-,44+,45-,46?,47?/m1/s1
InChIKeyKMUAHHXFVXMOLR-HITJUEJZSA-N
XLogP4.50
TPSA199.27 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.90
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6R)-6-[[(4aR,5R,7S,8R,8aS)-5-(hydroxymethyl)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6S)-6-[[(4aR,5R,7S,8R,8aS)-2,3,7-trimethoxy-2,3-dimethyl-8-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101374038
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dimethoxyoxan-2-yl]methyl benzoate
CID 67062974
[(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,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]oxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 11528115
[(2R,3R,4S,5R,6S)-4,5,6-tribenzoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 87439957
[(2R,3R,4S,5S)-4-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]oxy-5-[[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-methoxyoxolan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 57380903
[(2R,3R,4R,5S,6S)-4,5-dibenzoyloxy-3-chloro-6-methoxyoxan-2-yl]methyl benzoate
CID 98049171
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[6-[[(3aS,5S,6S)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 59701745

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-6-[[(4aR,5R,7S,8R,8aS)-5-(hydroxymethyl)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-6-[[(4aR,5R,7S,8R,8aS)-5-(hydroxymethyl)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (CID 101374037) is [(2R,3R,4S,5S,6R)-6-[[(4aR,5R,7S,8R,8aS)-5-(hydroxymethyl)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-6-[[(4aR,5R,7S,8R,8aS)-5-(hydroxymethyl)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-6-[[(4aR,5R,7S,8R,8aS)-5-(hydroxymethyl)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is CO[C@H]1O[C@H](CO)[C@H]2OC(C)(OC)C(C)(OC)O[C@@H]2[C@H]1O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S,6R)-6-[[(4aR,5R,7S,8R,8aS)-5-(hydroxymethyl)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?
The InChIKey is KMUAHHXFVXMOLR-HITJUEJZSA-N. The full InChI is InChI=1S/C47H50O17/c1-46(54-4)47(2,55-5)64-37-35(63-46)32(26-48)57-44(53-3)39(37)62-45-38(61-43(52)31-24-16-9-17-25-31)36(60-42(51)30-22-14-8-15-23-30)34(59-41(50)29-20-12-7-13-21-29)33(58-45)27-56-40(49)28-18-10-6-11-19-28/h6-25,32-39,44-45,48H,26-27H2,1-5H3/t32-,33-,34-,35-,36+,37+,38+,39-,44+,45-,46?,47?/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-6-[[(4aR,5R,7S,8R,8aS)-5-(hydroxymethyl)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?
[(2R,3R,4S,5S,6R)-6-[[(4aR,5R,7S,8R,8aS)-5-(hydroxymethyl)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 886.90 g/mol, XLogP of 4.50, 15 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-6-[[(4aR,5R,7S,8R,8aS)-5-(hydroxymethyl)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 101374037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).