[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate

C59H58O16 — CID 159986412

IUPAC[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
SMILESCOC1O[C@@H](COC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1.Cc1ccc(C(=O)OC[C@@H]2OC(O)[C@@H](OC(=O)c3ccc(C)cc3)[C@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H30O8.C29H28O8/c1-18-5-11-21(12-6-18)27(31)35-17-24-25(37-28(32)22-13-7-19(2)8-14-22)26(30(34-4)36-24)38-29(33)23-15-9-20(3)10-16-23;1-17-4-10-20(11-5-17)26(30)34-16-23-24(36-27(31)21-12-6-18(2)7-13-21)25(29(33)35-23)37-28(32)22-14-8-19(3)9-15-22/h5-16,24-26,30H,17H2,1-4H3;4-15,23-25,29,33H,16H2,1-3H3/t24-,25-,26-,30?;23-,24-,25-,29?/m00/s1
InChIKeyOGJVKTHFNBPVJS-BBVJJYIKSA-N
MW1023.10 g/mol
LogP8.53
Rot. Bonds15

About [(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate

[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 159986412) has the molecular formula C59H58O16 and a molecular weight of 1023.10 g/mol. Its IUPAC name is [(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
PubChem CID159986412
Molecular FormulaC59H58O16
Molecular Weight1023.10 g/mol
Exact Mass1022.37
IUPAC Name[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
SMILESCOC1O[C@@H](COC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1.Cc1ccc(C(=O)OC[C@@H]2OC(O)[C@@H](OC(=O)c3ccc(C)cc3)[C@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H30O8.C29H28O8/c1-18-5-11-21(12-6-18)27(31)35-17-24-25(37-28(32)22-13-7-19(2)8-14-22)26(30(34-4)36-24)38-29(33)23-15-9-20(3)10-16-23;1-17-4-10-20(11-5-17)26(30)34-16-23-24(36-27(31)21-12-6-18(2)7-13-21)25(29(33)35-23)37-28(32)22-14-8-19(3)9-15-22/h5-16,24-26,30H,17H2,1-4H3;4-15,23-25,29,33H,16H2,1-3H3/t24-,25-,26-,30?;23-,24-,25-,29?/m00/s1
InChIKeyOGJVKTHFNBPVJS-BBVJJYIKSA-N
XLogP8.53
TPSA205.72 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.10
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate with MolForge

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Related Compounds

(2S,3R,4R)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol;(3R,4R,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol;[(2S,3S,4R)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 160683027
[4-benzoyloxy-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171124322
[(2R,3R,4R,5S)-5-methoxy-4-(2-methoxyethoxy)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11144948
[(3R,4S,6R)-6-methoxy-3-methyl-4,5-bis[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
CID 91256999
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 22882839
[(2S,3R,4R,5R)-4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 1273823
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2R,3R,4R,5S)-3,4-bis[(4-chlorobenzoyl)oxy]-5-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 165347928
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dimethoxyoxan-2-yl]methyl benzoate
CID 67062974

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate (CID 159986412) is [(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate is COC1O[C@@H](COC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1.Cc1ccc(C(=O)OC[C@@H]2OC(O)[C@@H](OC(=O)c3ccc(C)cc3)[C@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is OGJVKTHFNBPVJS-BBVJJYIKSA-N. The full InChI is InChI=1S/C30H30O8.C29H28O8/c1-18-5-11-21(12-6-18)27(31)35-17-24-25(37-28(32)22-13-7-19(2)8-14-22)26(30(34-4)36-24)38-29(33)23-15-9-20(3)10-16-23;1-17-4-10-20(11-5-17)26(30)34-16-23-24(36-27(31)21-12-6-18(2)7-13-21)25(29(33)35-23)37-28(32)22-14-8-19(3)9-15-22/h5-16,24-26,30H,17H2,1-4H3;4-15,23-25,29,33H,16H2,1-3H3/t24-,25-,26-,30?;23-,24-,25-,29?/m00/s1.
What are the key properties of [(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate?
[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 1023.10 g/mol, XLogP of 8.53, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 159986412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).