[(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

C63H66O20 — CID 160591858

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)-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
SMILESC[C@@H]1C(COC(=O)c2ccccc2)OC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H]1C.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.O[C@@H]1C2CO[C@H](O2)C2O[C@@H]21
InChIInChI=1S/C29H28O7.C28H30O9.C6H8O4/c1-19-20(2)25(35-27(31)22-14-8-4-9-15-22)29(36-28(32)23-16-10-5-11-17-23)34-24(19)18-33-26(30)21-12-6-3-7-13-21;1-15-16(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;7-3-2-1-8-6(9-2)5-4(3)10-5/h3-17,19-20,24-25,29H,18H2,1-2H3;3-12,15-16,19-24,27-28H,13-14H2,1-2H3;2-7H,1H2/t19-,20-,24?,25?,29?;15-,16-,19?,20?,21?,22+,23+,24?,27+,28-;2?,3-,4-,5?,6-/m001/s1
InChIKeyRDDANLJVQUIFII-OTDKGDOMSA-N
MW1143.20 g/mol
LogP6.77
Rot. Bonds14

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)-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

[(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 (PubChem CID 160591858) has the molecular formula C63H66O20 and a molecular weight of 1143.20 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)-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.

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)-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
PubChem CID160591858
Molecular FormulaC63H66O20
Molecular Weight1143.20 g/mol
Exact Mass1142.41
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)-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
SMILESC[C@@H]1C(COC(=O)c2ccccc2)OC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H]1C.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.O[C@@H]1C2CO[C@H](O2)C2O[C@@H]21
InChIInChI=1S/C29H28O7.C28H30O9.C6H8O4/c1-19-20(2)25(35-27(31)22-14-8-4-9-15-22)29(36-28(32)23-16-10-5-11-17-23)34-24(19)18-33-26(30)21-12-6-3-7-13-21;1-15-16(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;7-3-2-1-8-6(9-2)5-4(3)10-5/h3-17,19-20,24-25,29H,18H2,1-2H3;3-12,15-16,19-24,27-28H,13-14H2,1-2H3;2-7H,1H2/t19-,20-,24?,25?,29?;15-,16-,19?,20?,21?,22+,23+,24?,27+,28-;2?,3-,4-,5?,6-/m001/s1
InChIKeyRDDANLJVQUIFII-OTDKGDOMSA-N
XLogP6.77
TPSA241.40 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.20
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-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 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,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
[4,5-dibenzoyloxy-3-methyl-6-[4,5,6-tribenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 118963626
[(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,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
(3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate
CID 160727114
(6-benzoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate
CID 158352578
(5-benzoyloxy-6-ethanimidoyloxy-3,4-dimethyloxan-2-yl)methyl benzoate
CID 157314005
[(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,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 141003248
[(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
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166995
[(2S,3S,4S,5S)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166994

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)-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?
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)-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) 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)-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.
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)-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?
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)-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 is C[C@@H]1C(COC(=O)c2ccccc2)OC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H]1C.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.O[C@@H]1C2CO[C@H](O2)C2O[C@@H]21.
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)-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?
The InChIKey is RDDANLJVQUIFII-OTDKGDOMSA-N. The full InChI is InChI=1S/C29H28O7.C28H30O9.C6H8O4/c1-19-20(2)25(35-27(31)22-14-8-4-9-15-22)29(36-28(32)23-16-10-5-11-17-23)34-24(19)18-33-26(30)21-12-6-3-7-13-21;1-15-16(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;7-3-2-1-8-6(9-2)5-4(3)10-5/h3-17,19-20,24-25,29H,18H2,1-2H3;3-12,15-16,19-24,27-28H,13-14H2,1-2H3;2-7H,1H2/t19-,20-,24?,25?,29?;15-,16-,19?,20?,21?,22+,23+,24?,27+,28-;2?,3-,4-,5?,6-/m001/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)-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?
[(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 has a molecular weight of 1143.20 g/mol, XLogP of 6.77, 14 rotatable bonds, 1 hydrogen bond donors, and 20 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)-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 is sourced from PubChem (CID 160591858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).