benzoyl benzoate;methyl (2R,4R,5R)-6-[(1R,2R)-2-benzoyloxy-1-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate;bis(methyl (2R,4R,5R)-6-[(2R,3R)-3-benzoyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate);methyl (2R,4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C111H134O26S4 — CID 157292006

IUPACbenzoyl benzoate;methyl (2R,4R,5R)-6-[(1R,2R)-2-benzoyloxy-1-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate;bis(methyl (2R,4R,5R)-6-[(2R,3R)-3-benzoyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate);methyl (2R,4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCC[C@@H](OC(=O)c1ccccc1)[C@@H](C)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C.CC[C@@H](OC(=O)c1ccccc1)[C@@H](C)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C.CC[C@@H](OC(=O)c1ccccc1)[C@@H](O)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C.COC(=O)[C@]1(Sc2ccccc2)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O1.O=C(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/2C27H34O5S.C26H32O6S.C17H24O7S.C14H10O3/c2*1-6-23(31-25(28)21-13-9-7-10-14-21)20(4)24-19(3)18(2)17-27(32-24,26(29)30-5)33-22-15-11-8-12-16-22;1-5-21(31-24(28)19-12-8-6-9-13-19)22(27)23-18(3)17(2)16-26(32-23,25(29)30-4)33-20-14-10-7-11-15-20;1-10-12(19)8-17(16(22)23-2,25-11-6-4-3-5-7-11)24-15(10)14(21)13(20)9-18;15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h2*7-16,18-20,23-24H,6,17H2,1-5H3;6-15,17-18,21-23,27H,5,16H2,1-4H3;3-7,10,12-15,18-21H,8-9H2,1-2H3;1-10H/t2*18-,19-,20-,23-,24?,27-;17-,18-,21-,22-,23?,26-;10-,12-,13-,14-,15?,17-;/m1111./s1
InChIKeyBAXMFYSUTDPICT-VLUGEBBISA-N
MW2012.53 g/mol
LogP19.50
Rot. Bonds32

About benzoyl benzoate;methyl (2R,4R,5R)-6-[(1R,2R)-2-benzoyloxy-1-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate;bis(methyl (2R,4R,5R)-6-[(2R,3R)-3-benzoyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate);methyl (2R,4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

benzoyl benzoate;methyl (2R,4R,5R)-6-[(1R,2R)-2-benzoyloxy-1-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate;bis(methyl (2R,4R,5R)-6-[(2R,3R)-3-benzoyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate);methyl (2R,4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 157292006) has the molecular formula C111H134O26S4 and a molecular weight of 2012.53 g/mol. Its IUPAC name is benzoyl benzoate;methyl (2R,4R,5R)-6-[(1R,2R)-2-benzoyloxy-1-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate;bis(methyl (2R,4R,5R)-6-[(2R,3R)-3-benzoyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate);methyl (2R,4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namebenzoyl benzoate;methyl (2R,4R,5R)-6-[(1R,2R)-2-benzoyloxy-1-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate;bis(methyl (2R,4R,5R)-6-[(2R,3R)-3-benzoyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate);methyl (2R,4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID157292006
Molecular FormulaC111H134O26S4
Molecular Weight2012.53 g/mol
Exact Mass2010.80
IUPAC Namebenzoyl benzoate;methyl (2R,4R,5R)-6-[(1R,2R)-2-benzoyloxy-1-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate;bis(methyl (2R,4R,5R)-6-[(2R,3R)-3-benzoyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate);methyl (2R,4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCC[C@@H](OC(=O)c1ccccc1)[C@@H](C)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C.CC[C@@H](OC(=O)c1ccccc1)[C@@H](C)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C.CC[C@@H](OC(=O)c1ccccc1)[C@@H](O)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C.COC(=O)[C@]1(Sc2ccccc2)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O1.O=C(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/2C27H34O5S.C26H32O6S.C17H24O7S.C14H10O3/c2*1-6-23(31-25(28)21-13-9-7-10-14-21)20(4)24-19(3)18(2)17-27(32-24,26(29)30-5)33-22-15-11-8-12-16-22;1-5-21(31-24(28)19-12-8-6-9-13-19)22(27)23-18(3)17(2)16-26(32-23,25(29)30-4)33-20-14-10-7-11-15-20;1-10-12(19)8-17(16(22)23-2,25-11-6-4-3-5-7-11)24-15(10)14(21)13(20)9-18;15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h2*7-16,18-20,23-24H,6,17H2,1-5H3;6-15,17-18,21-23,27H,5,16H2,1-4H3;3-7,10,12-15,18-21H,8-9H2,1-2H3;1-10H/t2*18-,19-,20-,23-,24?,27-;17-,18-,21-,22-,23?,26-;10-,12-,13-,14-,15?,17-;/m1111./s1
InChIKeyBAXMFYSUTDPICT-VLUGEBBISA-N
XLogP19.50
TPSA365.54 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds32
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002012.53
LogP ≤ 519.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzoyl benzoate;methyl (2R,4R,5R)-6-[(1R,2R)-2-benzoyloxy-1-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate;bis(methyl (2R,4R,5R)-6-[(2R,3R)-3-benzoyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate);methyl (2R,4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzoyl benzoate;methyl (2R,4R,5R)-6-[(1R,2R)-2-benzoyloxy-1-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate;bis(methyl (2R,4R,5R)-6-[(2R,3R)-3-benzoyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate);methyl (2R,4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of benzoyl benzoate;methyl (2R,4R,5R)-6-[(1R,2R)-2-benzoyloxy-1-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate;bis(methyl (2R,4R,5R)-6-[(2R,3R)-3-benzoyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate);methyl (2R,4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 157292006) is benzoyl benzoate;methyl (2R,4R,5R)-6-[(1R,2R)-2-benzoyloxy-1-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate;bis(methyl (2R,4R,5R)-6-[(2R,3R)-3-benzoyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate);methyl (2R,4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for benzoyl benzoate;methyl (2R,4R,5R)-6-[(1R,2R)-2-benzoyloxy-1-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate;bis(methyl (2R,4R,5R)-6-[(2R,3R)-3-benzoyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate);methyl (2R,4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for benzoyl benzoate;methyl (2R,4R,5R)-6-[(1R,2R)-2-benzoyloxy-1-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate;bis(methyl (2R,4R,5R)-6-[(2R,3R)-3-benzoyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate);methyl (2R,4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is CC[C@@H](OC(=O)c1ccccc1)[C@@H](C)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C.CC[C@@H](OC(=O)c1ccccc1)[C@@H](C)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C.CC[C@@H](OC(=O)c1ccccc1)[C@@H](O)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C.COC(=O)[C@]1(Sc2ccccc2)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O1.O=C(OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of benzoyl benzoate;methyl (2R,4R,5R)-6-[(1R,2R)-2-benzoyloxy-1-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate;bis(methyl (2R,4R,5R)-6-[(2R,3R)-3-benzoyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate);methyl (2R,4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is BAXMFYSUTDPICT-VLUGEBBISA-N. The full InChI is InChI=1S/2C27H34O5S.C26H32O6S.C17H24O7S.C14H10O3/c2*1-6-23(31-25(28)21-13-9-7-10-14-21)20(4)24-19(3)18(2)17-27(32-24,26(29)30-5)33-22-15-11-8-12-16-22;1-5-21(31-24(28)19-12-8-6-9-13-19)22(27)23-18(3)17(2)16-26(32-23,25(29)30-4)33-20-14-10-7-11-15-20;1-10-12(19)8-17(16(22)23-2,25-11-6-4-3-5-7-11)24-15(10)14(21)13(20)9-18;15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h2*7-16,18-20,23-24H,6,17H2,1-5H3;6-15,17-18,21-23,27H,5,16H2,1-4H3;3-7,10,12-15,18-21H,8-9H2,1-2H3;1-10H/t2*18-,19-,20-,23-,24?,27-;17-,18-,21-,22-,23?,26-;10-,12-,13-,14-,15?,17-;/m1111./s1.
What are the key properties of benzoyl benzoate;methyl (2R,4R,5R)-6-[(1R,2R)-2-benzoyloxy-1-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate;bis(methyl (2R,4R,5R)-6-[(2R,3R)-3-benzoyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate);methyl (2R,4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
benzoyl benzoate;methyl (2R,4R,5R)-6-[(1R,2R)-2-benzoyloxy-1-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate;bis(methyl (2R,4R,5R)-6-[(2R,3R)-3-benzoyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate);methyl (2R,4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 2012.53 g/mol, XLogP of 19.50, 32 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl benzoate;methyl (2R,4R,5R)-6-[(1R,2R)-2-benzoyloxy-1-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate;bis(methyl (2R,4R,5R)-6-[(2R,3R)-3-benzoyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate);methyl (2R,4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 157292006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).