[(2R,3S,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]oxan-2-yl]methyl 2,4,6-trimethylbenzoate

C53H58O9S — CID 44603946

IUPAC[(2R,3S,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]oxan-2-yl]methyl 2,4,6-trimethylbenzoate
SMILESCc1ccc(S[C@@H]2O[C@H](COC(=O)c3c(C)cc(C)cc3C)[C@H](OC(=O)c3c(C)cc(C)cc3C)[C@H](OC(=O)c3c(C)cc(C)cc3C)[C@H]2OC(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C53H58O9S/c1-27-14-16-40(17-15-27)63-53-48(62-52(57)45-38(12)24-31(5)25-39(45)13)47(61-51(56)44-36(10)22-30(4)23-37(44)11)46(60-50(55)43-34(8)20-29(3)21-35(43)9)41(59-53)26-58-49(54)42-32(6)18-28(2)19-33(42)7/h14-25,41,46-48,53H,26H2,1-13H3/t41-,46+,47+,48-,53+/m1/s1
InChIKeyBDPCBNMCOSNQAP-JKBCOVGCSA-N
MW871.10 g/mol
LogP11.05
Rot. Bonds11

About [(2R,3S,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]oxan-2-yl]methyl 2,4,6-trimethylbenzoate

[(2R,3S,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]oxan-2-yl]methyl 2,4,6-trimethylbenzoate (PubChem CID 44603946) has the molecular formula C53H58O9S and a molecular weight of 871.10 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]oxan-2-yl]methyl 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]oxan-2-yl]methyl 2,4,6-trimethylbenzoate
PubChem CID44603946
Molecular FormulaC53H58O9S
Molecular Weight871.10 g/mol
Exact Mass870.38
IUPAC Name[(2R,3S,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]oxan-2-yl]methyl 2,4,6-trimethylbenzoate
SMILESCc1ccc(S[C@@H]2O[C@H](COC(=O)c3c(C)cc(C)cc3C)[C@H](OC(=O)c3c(C)cc(C)cc3C)[C@H](OC(=O)c3c(C)cc(C)cc3C)[C@H]2OC(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C53H58O9S/c1-27-14-16-40(17-15-27)63-53-48(62-52(57)45-38(12)24-31(5)25-39(45)13)47(61-51(56)44-36(10)22-30(4)23-37(44)11)46(60-50(55)43-34(8)20-29(3)21-35(43)9)41(59-53)26-58-49(54)42-32(6)18-28(2)19-33(42)7/h14-25,41,46-48,53H,26H2,1-13H3/t41-,46+,47+,48-,53+/m1/s1
InChIKeyBDPCBNMCOSNQAP-JKBCOVGCSA-N
XLogP11.05
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.10
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]oxan-2-yl]methyl 2,4,6-trimethylbenzoate with MolForge

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Related Compounds

(2R,3S,4S,5R,6S)-2-((Benzoyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 11422317
Methyl 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanylphenyl]benzoate
CID 67111391
Bis-(3-O-1-naphthoyl-beta-D-galactopyranosyl)sulfane
CID 25147708
Bis-(3-O-2-naphthoyl-beta-D-galactopyranosyl)sulfane
CID 25179518
beta-D-Galactopyranoside, phenyl 1-thio-, tetrabenzoate
CID 14078079
beta-D-Galactopyranoside, ethyl 3-O-[(1S)-1-(cyclohexylmethyl)-2-oxo-2-(phenylmethoxy)ethyl]-1-thio-, 2,4,6-tribenzoate
CID 101058569
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate
CID 11238760
[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 12160140
[3,4-Dibenzoyloxy-6-[6-methyl-2-(4-methylphenyl)sulfanyl-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-yl]oxy-5-(trifluoromethyl)oxan-2-yl]methyl benzoate
CID 175999130
a-d-Mannopyranoside,phenyl 1-thio-,2,3,4-tribenzoate
CID 11093101
b-D-Glucopyranoside, ethyl 1-thio-, 2,3,4,6-tetrabenzoate
CID 11093469
beta-D-Glucopyranoside, 4-methylphenyl 1-thio-, 2,3,4-tribenzoate
CID 11157679

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]oxan-2-yl]methyl 2,4,6-trimethylbenzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]oxan-2-yl]methyl 2,4,6-trimethylbenzoate (CID 44603946) is [(2R,3S,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]oxan-2-yl]methyl 2,4,6-trimethylbenzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]oxan-2-yl]methyl 2,4,6-trimethylbenzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]oxan-2-yl]methyl 2,4,6-trimethylbenzoate is Cc1ccc(S[C@@H]2O[C@H](COC(=O)c3c(C)cc(C)cc3C)[C@H](OC(=O)c3c(C)cc(C)cc3C)[C@H](OC(=O)c3c(C)cc(C)cc3C)[C@H]2OC(=O)c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]oxan-2-yl]methyl 2,4,6-trimethylbenzoate?
The InChIKey is BDPCBNMCOSNQAP-JKBCOVGCSA-N. The full InChI is InChI=1S/C53H58O9S/c1-27-14-16-40(17-15-27)63-53-48(62-52(57)45-38(12)24-31(5)25-39(45)13)47(61-51(56)44-36(10)22-30(4)23-37(44)11)46(60-50(55)43-34(8)20-29(3)21-35(43)9)41(59-53)26-58-49(54)42-32(6)18-28(2)19-33(42)7/h14-25,41,46-48,53H,26H2,1-13H3/t41-,46+,47+,48-,53+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]oxan-2-yl]methyl 2,4,6-trimethylbenzoate?
[(2R,3S,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]oxan-2-yl]methyl 2,4,6-trimethylbenzoate has a molecular weight of 871.10 g/mol, XLogP of 11.05, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]oxan-2-yl]methyl 2,4,6-trimethylbenzoate is sourced from PubChem (CID 44603946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).