[(3R,4S,5S)-3,4,5,6-tetraacetyloxy-6-phenylsulfanylhexyl] acetate

C22H28O10S — CID 10814720

IUPAC[(3R,4S,5S)-3,4,5,6-tetraacetyloxy-6-phenylsulfanylhexyl] acetate
SMILESCC(=O)OCC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)Sc1ccccc1
InChIInChI=1S/C22H28O10S/c1-13(23)28-12-11-19(29-14(2)24)20(30-15(3)25)21(31-16(4)26)22(32-17(5)27)33-18-9-7-6-8-10-18/h6-10,19-22H,11-12H2,1-5H3/t19-,20+,21+,22?/m1/s1
InChIKeyMLHOFJGRHQFHFK-ZPHWTRHBSA-N
MW484.52 g/mol
LogP2.42
Rot. Bonds12

About [(3R,4S,5S)-3,4,5,6-tetraacetyloxy-6-phenylsulfanylhexyl] acetate

[(3R,4S,5S)-3,4,5,6-tetraacetyloxy-6-phenylsulfanylhexyl] acetate (PubChem CID 10814720) has the molecular formula C22H28O10S and a molecular weight of 484.52 g/mol. Its IUPAC name is [(3R,4S,5S)-3,4,5,6-tetraacetyloxy-6-phenylsulfanylhexyl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S)-3,4,5,6-tetraacetyloxy-6-phenylsulfanylhexyl] acetate
PubChem CID10814720
Molecular FormulaC22H28O10S
Molecular Weight484.52 g/mol
Exact Mass484.14
IUPAC Name[(3R,4S,5S)-3,4,5,6-tetraacetyloxy-6-phenylsulfanylhexyl] acetate
SMILESCC(=O)OCC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)Sc1ccccc1
InChIInChI=1S/C22H28O10S/c1-13(23)28-12-11-19(29-14(2)24)20(30-15(3)25)21(31-16(4)26)22(32-17(5)27)33-18-9-7-6-8-10-18/h6-10,19-22H,11-12H2,1-5H3/t19-,20+,21+,22?/m1/s1
InChIKeyMLHOFJGRHQFHFK-ZPHWTRHBSA-N
XLogP2.42
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3,4,5-triacetyloxy-6-bromo-6-hydroxyhexyl) acetate
CID 89322566
[(3R,4S,5S)-3,4,5-triacetyloxy-6-acetylsulfanylhexyl] acetate
CID 10763085
2-phenylsulfanylpropyl acetate
CID 15563434
[(2R)-2-bromo-3,3,3-trifluoro-1-phenylsulfanylpropyl] acetate
CID 138970977
[3,4,6-triacetyloxy-6-hydroxy-5-(trifluoromethylsulfonyloxy)hexyl] acetate
CID 90054288
3,4,6-triacetyloxyhexanoic acid
CID 174604464
[(3S)-4-acetyloxy-3-phenylbutyl] acetate
CID 100998511
[(1R)-1-phenylsulfanylprop-2-enyl] acetate
CID 125464397
[(3R)-3-phenylbutyl] acetate
CID 12598598
[(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate
CID 15942144
(3,4-dihydroxy-4-phenylbutyl) acetate
CID 123233142
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-3,4,5,6-tetraacetyloxy-6-phenylsulfanylhexyl] acetate?
The IUPAC name of [(3R,4S,5S)-3,4,5,6-tetraacetyloxy-6-phenylsulfanylhexyl] acetate (CID 10814720) is [(3R,4S,5S)-3,4,5,6-tetraacetyloxy-6-phenylsulfanylhexyl] acetate.
What is the SMILES notation for [(3R,4S,5S)-3,4,5,6-tetraacetyloxy-6-phenylsulfanylhexyl] acetate?
The canonical SMILES for [(3R,4S,5S)-3,4,5,6-tetraacetyloxy-6-phenylsulfanylhexyl] acetate is CC(=O)OCC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)Sc1ccccc1.
What is the InChIKey of [(3R,4S,5S)-3,4,5,6-tetraacetyloxy-6-phenylsulfanylhexyl] acetate?
The InChIKey is MLHOFJGRHQFHFK-ZPHWTRHBSA-N. The full InChI is InChI=1S/C22H28O10S/c1-13(23)28-12-11-19(29-14(2)24)20(30-15(3)25)21(31-16(4)26)22(32-17(5)27)33-18-9-7-6-8-10-18/h6-10,19-22H,11-12H2,1-5H3/t19-,20+,21+,22?/m1/s1.
What are the key properties of [(3R,4S,5S)-3,4,5,6-tetraacetyloxy-6-phenylsulfanylhexyl] acetate?
[(3R,4S,5S)-3,4,5,6-tetraacetyloxy-6-phenylsulfanylhexyl] acetate has a molecular weight of 484.52 g/mol, XLogP of 2.42, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-3,4,5,6-tetraacetyloxy-6-phenylsulfanylhexyl] acetate is sourced from PubChem (CID 10814720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).