[[(4R,5R)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate

C28H30O5S — CID 134916302

IUPAC[[(4R,5R)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate
SMILESCC(=O)OC(Sc1ccccc1)[C@@H]1OC(C)(C)O[C@@H]1COC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30O5S/c1-20(29)31-27(34-23-17-11-6-12-18-23)26-24(32-28(2,3)33-26)19-30-25(21-13-7-4-8-14-21)22-15-9-5-10-16-22/h4-18,24-27H,19H2,1-3H3/t24-,26-,27?/m1/s1
InChIKeyFJCHWNDMTTYWOW-WJNKLNLJSA-N
MW478.61 g/mol
LogP5.99
Rot. Bonds9

About [[(4R,5R)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate

[[(4R,5R)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate (PubChem CID 134916302) has the molecular formula C28H30O5S and a molecular weight of 478.61 g/mol. Its IUPAC name is [[(4R,5R)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate.

Molecular Properties

Compound Name[[(4R,5R)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate
PubChem CID134916302
Molecular FormulaC28H30O5S
Molecular Weight478.61 g/mol
Exact Mass478.18
IUPAC Name[[(4R,5R)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate
SMILESCC(=O)OC(Sc1ccccc1)[C@@H]1OC(C)(C)O[C@@H]1COC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30O5S/c1-20(29)31-27(34-23-17-11-6-12-18-23)26-24(32-28(2,3)33-26)19-30-25(21-13-7-4-8-14-21)22-15-9-5-10-16-22/h4-18,24-27H,19H2,1-3H3/t24-,26-,27?/m1/s1
InChIKeyFJCHWNDMTTYWOW-WJNKLNLJSA-N
XLogP5.99
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11145250
benzyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]acetate
CID 11369948
2,3,5-tri-O-benzyl-1,4-dideoxy-1,4-epithio-D-arabinitol
CID 10645810
2-Phenyl-2-{1,1,2-trifluoro-2-[(p-tolyl)sulfanyl]ethyl}-1,3-dioxolane
CID 172052528
1,2-Bis(phenylmethoxy)-3-phenylthiopropane
CID 4573537
[2-(Benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265384
Phenyl 2-O-Acetyl-3,4,6-tri-O-benzyl-1-thio-b-D-galactopyranoside
CID 14444925
[(3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 15677367
[5-Acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 53668643
[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 135019601
(2,2-Diphenyl-1,3-dioxolan-4-yl)methyl-dimethylsulfanium perchlorate
CID 76315656
dimethyl-[[(4S,5S)-5-methyl-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]sulfanium perchlorate
CID 76330176

Frequently Asked Questions

What is the IUPAC name of [[(4R,5R)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate?
The IUPAC name of [[(4R,5R)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate (CID 134916302) is [[(4R,5R)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate.
What is the SMILES notation for [[(4R,5R)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate?
The canonical SMILES for [[(4R,5R)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate is CC(=O)OC(Sc1ccccc1)[C@@H]1OC(C)(C)O[C@@H]1COC(c1ccccc1)c1ccccc1.
What is the InChIKey of [[(4R,5R)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate?
The InChIKey is FJCHWNDMTTYWOW-WJNKLNLJSA-N. The full InChI is InChI=1S/C28H30O5S/c1-20(29)31-27(34-23-17-11-6-12-18-23)26-24(32-28(2,3)33-26)19-30-25(21-13-7-4-8-14-21)22-15-9-5-10-16-22/h4-18,24-27H,19H2,1-3H3/t24-,26-,27?/m1/s1.
What are the key properties of [[(4R,5R)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate?
[[(4R,5R)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate has a molecular weight of 478.61 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4R,5R)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate is sourced from PubChem (CID 134916302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).