[(2R,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate

C32H36O6S — CID 73293695

IUPAC[(2R,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate
SMILESC=CCOC[C@H]1O[C@H](Sc2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H36O6S/c1-4-19-34-22-28-29(35-20-25-11-7-5-8-12-25)30(36-21-26-13-9-6-10-14-26)31(37-24(3)33)32(38-28)39-27-17-15-23(2)16-18-27/h4-18,28-32H,1,19-22H2,2-3H3/t28-,29-,30+,31+,32-/m1/s1
InChIKeyJSMNJBJDTUZMCC-DSSMMGBBSA-N
MW548.70 g/mol
LogP6.12
Rot. Bonds13

About [(2R,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate

[(2R,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate (PubChem CID 73293695) has the molecular formula C32H36O6S and a molecular weight of 548.70 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate
PubChem CID73293695
Molecular FormulaC32H36O6S
Molecular Weight548.70 g/mol
Exact Mass548.22
IUPAC Name[(2R,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate
SMILESC=CCOC[C@H]1O[C@H](Sc2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H36O6S/c1-4-19-34-22-28-29(35-20-25-11-7-5-8-12-25)30(36-21-26-13-9-6-10-14-26)31(37-24(3)33)32(38-28)39-27-17-15-23(2)16-18-27/h4-18,28-32H,1,19-22H2,2-3H3/t28-,29-,30+,31+,32-/m1/s1
InChIKeyJSMNJBJDTUZMCC-DSSMMGBBSA-N
XLogP6.12
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 78160303
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
[(2R,3R,4S,5R,6S)-4-hydroxy-6-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11762932
[(2R,3S,4S,5R,6S)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102308420
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-acetyloxy-6-[[(2R,3R,4S,5S,6R)-5-acetyloxy-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 102225729
[(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 73293533
(2R,3S,4S,5R,6R)-3-ethenoxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101358593
[(2S,3R,4R,5S,6R)-3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 132537489
(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 100949256
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11294737
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 23240952

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate (CID 73293695) is [(2R,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate is C=CCOC[C@H]1O[C@H](Sc2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate?
The InChIKey is JSMNJBJDTUZMCC-DSSMMGBBSA-N. The full InChI is InChI=1S/C32H36O6S/c1-4-19-34-22-28-29(35-20-25-11-7-5-8-12-25)30(36-21-26-13-9-6-10-14-26)31(37-24(3)33)32(38-28)39-27-17-15-23(2)16-18-27/h4-18,28-32H,1,19-22H2,2-3H3/t28-,29-,30+,31+,32-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate?
[(2R,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate has a molecular weight of 548.70 g/mol, XLogP of 6.12, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 73293695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).