[(2R,3S,4R,6R)-2,3-dihydroxy-6-methyl-4,8-bis(phenylmethoxy)octyl] 2,4,6-trimethylbenzenesulfonate

C32H42O7S — CID 101256988

IUPAC[(2R,3S,4R,6R)-2,3-dihydroxy-6-methyl-4,8-bis(phenylmethoxy)octyl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)OC[C@@H](O)[C@H](O)[C@@H](C[C@H](C)CCOCc2ccccc2)OCc2ccccc2)c(C)c1
InChIInChI=1S/C32H42O7S/c1-23(15-16-37-20-27-11-7-5-8-12-27)19-30(38-21-28-13-9-6-10-14-28)31(34)29(33)22-39-40(35,36)32-25(3)17-24(2)18-26(32)4/h5-14,17-18,23,29-31,33-34H,15-16,19-22H2,1-4H3/t23-,29-,30-,31+/m1/s1
InChIKeyHWXSGDKJYMYUSC-UEHSUQEWSA-N
MW570.75 g/mol
LogP5.26
Rot. Bonds16

About [(2R,3S,4R,6R)-2,3-dihydroxy-6-methyl-4,8-bis(phenylmethoxy)octyl] 2,4,6-trimethylbenzenesulfonate

[(2R,3S,4R,6R)-2,3-dihydroxy-6-methyl-4,8-bis(phenylmethoxy)octyl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 101256988) has the molecular formula C32H42O7S and a molecular weight of 570.75 g/mol. Its IUPAC name is [(2R,3S,4R,6R)-2,3-dihydroxy-6-methyl-4,8-bis(phenylmethoxy)octyl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R,6R)-2,3-dihydroxy-6-methyl-4,8-bis(phenylmethoxy)octyl] 2,4,6-trimethylbenzenesulfonate
PubChem CID101256988
Molecular FormulaC32H42O7S
Molecular Weight570.75 g/mol
Exact Mass570.27
IUPAC Name[(2R,3S,4R,6R)-2,3-dihydroxy-6-methyl-4,8-bis(phenylmethoxy)octyl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)OC[C@@H](O)[C@H](O)[C@@H](C[C@H](C)CCOCc2ccccc2)OCc2ccccc2)c(C)c1
InChIInChI=1S/C32H42O7S/c1-23(15-16-37-20-27-11-7-5-8-12-27)19-30(38-21-28-13-9-6-10-14-28)31(34)29(33)22-39-40(35,36)32-25(3)17-24(2)18-26(32)4/h5-14,17-18,23,29-31,33-34H,15-16,19-22H2,1-4H3/t23-,29-,30-,31+/m1/s1
InChIKeyHWXSGDKJYMYUSC-UEHSUQEWSA-N
XLogP5.26
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.75
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S)-1,2-bis(phenylmethoxy)heptane-3,4-diol
CID 13182124
(2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol
CID 3011280
[(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate
CID 71733858
5-methyl-1-phenylmethoxyhexan-3-ol
CID 121302735
(2,2-dimethyl-3-phenylpropyl) 2,4,6-trimethylbenzenesulfonate
CID 10970062
(2-methyl-4-phenylmethoxybutyl) 4-nitrobenzenesulfonate
CID 138560276
1-(2-phenylmethoxyethoxy)ethanol
CID 121292346
(3-methyl-4-phenylbutoxy)methylbenzene
CID 86049172
methyl (E,4S,5S)-4-hydroxy-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-2-enoate
CID 10837149
2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(phenylmethoxy)butyl]-6-(2,4,6-trimethylphenyl)phenol
CID 164911922
[(3R,5R)-3-hydroxy-5-phenylmethoxyhexyl] 4-methylbenzenesulfonate
CID 11783781
[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]hepta-5,6-dienoate
CID 11285462

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6R)-2,3-dihydroxy-6-methyl-4,8-bis(phenylmethoxy)octyl] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [(2R,3S,4R,6R)-2,3-dihydroxy-6-methyl-4,8-bis(phenylmethoxy)octyl] 2,4,6-trimethylbenzenesulfonate (CID 101256988) is [(2R,3S,4R,6R)-2,3-dihydroxy-6-methyl-4,8-bis(phenylmethoxy)octyl] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4R,6R)-2,3-dihydroxy-6-methyl-4,8-bis(phenylmethoxy)octyl] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4R,6R)-2,3-dihydroxy-6-methyl-4,8-bis(phenylmethoxy)octyl] 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)OC[C@@H](O)[C@H](O)[C@@H](C[C@H](C)CCOCc2ccccc2)OCc2ccccc2)c(C)c1.
What is the InChIKey of [(2R,3S,4R,6R)-2,3-dihydroxy-6-methyl-4,8-bis(phenylmethoxy)octyl] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is HWXSGDKJYMYUSC-UEHSUQEWSA-N. The full InChI is InChI=1S/C32H42O7S/c1-23(15-16-37-20-27-11-7-5-8-12-27)19-30(38-21-28-13-9-6-10-14-28)31(34)29(33)22-39-40(35,36)32-25(3)17-24(2)18-26(32)4/h5-14,17-18,23,29-31,33-34H,15-16,19-22H2,1-4H3/t23-,29-,30-,31+/m1/s1.
What are the key properties of [(2R,3S,4R,6R)-2,3-dihydroxy-6-methyl-4,8-bis(phenylmethoxy)octyl] 2,4,6-trimethylbenzenesulfonate?
[(2R,3S,4R,6R)-2,3-dihydroxy-6-methyl-4,8-bis(phenylmethoxy)octyl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 570.75 g/mol, XLogP of 5.26, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,6R)-2,3-dihydroxy-6-methyl-4,8-bis(phenylmethoxy)octyl] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 101256988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).