[(3S,4S,6S)-5-benzoyloxy-3,4-dimethyl-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-2-yl]methyl benzoate;(3S,4S,6S)-2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol

C40H48O18 — CID 160981871

IUPAC[(3S,4S,6S)-5-benzoyloxy-3,4-dimethyl-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-2-yl]methyl benzoate;(3S,4S,6S)-2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol
SMILESC[C@@H]1C(COC(=O)c2ccccc2)O[C@@H](O[C@@H]2C3CO[C@H](O3)C3O[C@@H]32)C(OC(=O)c2ccccc2)[C@H]1C.OCC1O[C@@H](O[C@@H]2C3CO[C@H](O3)C3O[C@@H]32)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H30O9.C12H18O9/c1-15-16(2)21(36-26(30)18-11-7-4-8-12-18)28(37-22-20-14-32-27(34-20)24-23(22)35-24)33-19(15)13-31-25(29)17-9-5-3-6-10-17;13-1-3-5(14)6(15)7(16)11(18-3)21-8-4-2-17-12(19-4)10-9(8)20-10/h3-12,15-16,19-24,27-28H,13-14H2,1-2H3;3-16H,1-2H2/t15-,16-,19?,20?,21?,22+,23+,24?,27+,28-;3?,4?,5-,6+,7?,8-,9-,10?,11+,12-/m01/s1
InChIKeySZPWFUPDWTWBDF-NFFRIMBLSA-N
MW816.81 g/mol
LogP-0.33
Rot. Bonds10

About [(3S,4S,6S)-5-benzoyloxy-3,4-dimethyl-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-2-yl]methyl benzoate;(3S,4S,6S)-2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol

[(3S,4S,6S)-5-benzoyloxy-3,4-dimethyl-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-2-yl]methyl benzoate;(3S,4S,6S)-2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol (PubChem CID 160981871) has the molecular formula C40H48O18 and a molecular weight of 816.81 g/mol. Its IUPAC name is [(3S,4S,6S)-5-benzoyloxy-3,4-dimethyl-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-2-yl]methyl benzoate;(3S,4S,6S)-2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name[(3S,4S,6S)-5-benzoyloxy-3,4-dimethyl-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-2-yl]methyl benzoate;(3S,4S,6S)-2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol
PubChem CID160981871
Molecular FormulaC40H48O18
Molecular Weight816.81 g/mol
Exact Mass816.28
IUPAC Name[(3S,4S,6S)-5-benzoyloxy-3,4-dimethyl-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-2-yl]methyl benzoate;(3S,4S,6S)-2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol
SMILESC[C@@H]1C(COC(=O)c2ccccc2)O[C@@H](O[C@@H]2C3CO[C@H](O3)C3O[C@@H]32)C(OC(=O)c2ccccc2)[C@H]1C.OCC1O[C@@H](O[C@@H]2C3CO[C@H](O3)C3O[C@@H]32)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H30O9.C12H18O9/c1-15-16(2)21(36-26(30)18-11-7-4-8-12-18)28(37-22-20-14-32-27(34-20)24-23(22)35-24)33-19(15)13-31-25(29)17-9-5-3-6-10-17;13-1-3-5(14)6(15)7(16)11(18-3)21-8-4-2-17-12(19-4)10-9(8)20-10/h3-12,15-16,19-24,27-28H,13-14H2,1-2H3;3-16H,1-2H2/t15-,16-,19?,20?,21?,22+,23+,24?,27+,28-;3?,4?,5-,6+,7?,8-,9-,10?,11+,12-/m01/s1
InChIKeySZPWFUPDWTWBDF-NFFRIMBLSA-N
XLogP-0.33
TPSA232.42 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.81
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3S,4S,6S)-5-benzoyloxy-3,4-dimethyl-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-2-yl]methyl benzoate;(3S,4S,6S)-2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol with MolForge

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Related Compounds

[(3S,4S,6S)-5-benzoyloxy-3,4-dimethyl-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-2-yl]methyl benzoate;[(3S,4S)-5,6-dibenzoyloxy-3,4-dimethyloxan-2-yl]methyl benzoate;(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol
CID 160591858
(3S,6S)-2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol
CID 147292670
[(6S,8S,8aS)-8-methyl-2-phenyl-6-[[(2R,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 88547572
[(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 24879693
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[[(1R,2S,4S,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-3-ol
CID 122360912
[(2R,3R,4S,5S)-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 163104347
(5-benzoyloxy-6-ethanimidoyloxy-3,4-dimethyloxan-2-yl)methyl benzoate
CID 157314005
[4,5-dibenzoyloxy-3-methyl-6-[4,5,6-tribenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 118963626
[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1R,4R,5R,8S)-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate
CID 11028330
[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[[(1S,4R,5S,8S)-8-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxy]oxolan-2-yl]methyl benzoate
CID 11973378
[6-[[(3R)-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 89270945
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-5-benzoyloxy-3,4-dimethyl-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-2-yl]methyl benzoate;(3S,4S,6S)-2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of [(3S,4S,6S)-5-benzoyloxy-3,4-dimethyl-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-2-yl]methyl benzoate;(3S,4S,6S)-2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol (CID 160981871) is [(3S,4S,6S)-5-benzoyloxy-3,4-dimethyl-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-2-yl]methyl benzoate;(3S,4S,6S)-2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for [(3S,4S,6S)-5-benzoyloxy-3,4-dimethyl-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-2-yl]methyl benzoate;(3S,4S,6S)-2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for [(3S,4S,6S)-5-benzoyloxy-3,4-dimethyl-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-2-yl]methyl benzoate;(3S,4S,6S)-2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol is C[C@@H]1C(COC(=O)c2ccccc2)O[C@@H](O[C@@H]2C3CO[C@H](O3)C3O[C@@H]32)C(OC(=O)c2ccccc2)[C@H]1C.OCC1O[C@@H](O[C@@H]2C3CO[C@H](O3)C3O[C@@H]32)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4S,6S)-5-benzoyloxy-3,4-dimethyl-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-2-yl]methyl benzoate;(3S,4S,6S)-2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol?
The InChIKey is SZPWFUPDWTWBDF-NFFRIMBLSA-N. The full InChI is InChI=1S/C28H30O9.C12H18O9/c1-15-16(2)21(36-26(30)18-11-7-4-8-12-18)28(37-22-20-14-32-27(34-20)24-23(22)35-24)33-19(15)13-31-25(29)17-9-5-3-6-10-17;13-1-3-5(14)6(15)7(16)11(18-3)21-8-4-2-17-12(19-4)10-9(8)20-10/h3-12,15-16,19-24,27-28H,13-14H2,1-2H3;3-16H,1-2H2/t15-,16-,19?,20?,21?,22+,23+,24?,27+,28-;3?,4?,5-,6+,7?,8-,9-,10?,11+,12-/m01/s1.
What are the key properties of [(3S,4S,6S)-5-benzoyloxy-3,4-dimethyl-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-2-yl]methyl benzoate;(3S,4S,6S)-2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol?
[(3S,4S,6S)-5-benzoyloxy-3,4-dimethyl-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-2-yl]methyl benzoate;(3S,4S,6S)-2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol has a molecular weight of 816.81 g/mol, XLogP of -0.33, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-5-benzoyloxy-3,4-dimethyl-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-2-yl]methyl benzoate;(3S,4S,6S)-2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 160981871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).