[(2S,3R,4S,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] 2,2-dimethylpropanoate

C27H34O6S — CID 11730623

IUPAC[(2S,3R,4S,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] 2,2-dimethylpropanoate
SMILESC=CCO[C@H]1[C@@H](O)[C@@H](COCc2ccccc2)O[C@@H](Sc2ccccc2)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C27H34O6S/c1-5-16-31-23-22(28)21(18-30-17-19-12-8-6-9-13-19)32-25(34-20-14-10-7-11-15-20)24(23)33-26(29)27(2,3)4/h5-15,21-25,28H,1,16-18H2,2-4H3/t21-,22+,23+,24-,25+/m1/s1
InChIKeyBMDTUNCSPRLZIM-MQZWXTIWSA-N
MW486.63 g/mol
LogP4.61
Rot. Bonds10

About [(2S,3R,4S,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] 2,2-dimethylpropanoate

[(2S,3R,4S,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 11730623) has the molecular formula C27H34O6S and a molecular weight of 486.63 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] 2,2-dimethylpropanoate
PubChem CID11730623
Molecular FormulaC27H34O6S
Molecular Weight486.63 g/mol
Exact Mass486.21
IUPAC Name[(2S,3R,4S,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] 2,2-dimethylpropanoate
SMILESC=CCO[C@H]1[C@@H](O)[C@@H](COCc2ccccc2)O[C@@H](Sc2ccccc2)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C27H34O6S/c1-5-16-31-23-22(28)21(18-30-17-19-12-8-6-9-13-19)32-25(34-20-14-10-7-11-15-20)24(23)33-26(29)27(2,3)4/h5-15,21-25,28H,1,16-18H2,2-4H3/t21-,22+,23+,24-,25+/m1/s1
InChIKeyBMDTUNCSPRLZIM-MQZWXTIWSA-N
XLogP4.61
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 15864154
[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate
CID 11249893
(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 154007896
[(2R,3R,4S,5R,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 102271709
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 23240952
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-2-(2,2-dimethylpropanoyloxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-2-(2,2-dimethylpropanoyloxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 102593544
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-ol
CID 10721223
[(2R,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate
CID 73293695
[(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 154702130
[(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 154474342
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 73113637

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] 2,2-dimethylpropanoate (CID 11730623) is [(2S,3R,4S,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] 2,2-dimethylpropanoate is C=CCO[C@H]1[C@@H](O)[C@@H](COCc2ccccc2)O[C@@H](Sc2ccccc2)[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2S,3R,4S,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is BMDTUNCSPRLZIM-MQZWXTIWSA-N. The full InChI is InChI=1S/C27H34O6S/c1-5-16-31-23-22(28)21(18-30-17-19-12-8-6-9-13-19)32-25(34-20-14-10-7-11-15-20)24(23)33-26(29)27(2,3)4/h5-15,21-25,28H,1,16-18H2,2-4H3/t21-,22+,23+,24-,25+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] 2,2-dimethylpropanoate?
[(2S,3R,4S,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 486.63 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11730623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).