[(2S,3R,5R,6R)-2,3,5,6-tetraacetyloxy-4-acetylsulfanylcyclohexyl] acetate

C18H24O11S — CID 11730034

IUPAC[(2S,3R,5R,6R)-2,3,5,6-tetraacetyloxy-4-acetylsulfanylcyclohexyl] acetate
SMILESCC(=O)OC1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(SC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H24O11S/c1-7(19)25-13-14(26-8(2)20)16(28-10(4)22)18(30-12(6)24)17(29-11(5)23)15(13)27-9(3)21/h13-18H,1-6H3/t13?,14-,15+,16-,17-,18?/m1/s1
InChIKeyHFZDKWHWKVFLMA-XLKCPLHXSA-N
MW448.45 g/mol
LogP0.31
Rot. Bonds6

About [(2S,3R,5R,6R)-2,3,5,6-tetraacetyloxy-4-acetylsulfanylcyclohexyl] acetate

[(2S,3R,5R,6R)-2,3,5,6-tetraacetyloxy-4-acetylsulfanylcyclohexyl] acetate (PubChem CID 11730034) has the molecular formula C18H24O11S and a molecular weight of 448.45 g/mol. Its IUPAC name is [(2S,3R,5R,6R)-2,3,5,6-tetraacetyloxy-4-acetylsulfanylcyclohexyl] acetate.

Molecular Properties

Compound Name[(2S,3R,5R,6R)-2,3,5,6-tetraacetyloxy-4-acetylsulfanylcyclohexyl] acetate
PubChem CID11730034
Molecular FormulaC18H24O11S
Molecular Weight448.45 g/mol
Exact Mass448.10
IUPAC Name[(2S,3R,5R,6R)-2,3,5,6-tetraacetyloxy-4-acetylsulfanylcyclohexyl] acetate
SMILESCC(=O)OC1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(SC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H24O11S/c1-7(19)25-13-14(26-8(2)20)16(28-10(4)22)18(30-12(6)24)17(29-11(5)23)15(13)27-9(3)21/h13-18H,1-6H3/t13?,14-,15+,16-,17-,18?/m1/s1
InChIKeyHFZDKWHWKVFLMA-XLKCPLHXSA-N
XLogP0.31
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.45
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(2S,3R,5R,6R)-2,3,5,6-tetraacetyloxy-4-acetylsulfanylcyclohexyl] acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-3-acetylsulfanyloxan-2-yl]methyl acetate
CID 14331049
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-acetylsulfanyl-6-methoxyoxan-2-yl]methyl acetate
CID 10619645
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832
2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate
CID 124851501
[(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate
CID 101132735
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(2R,3R,4R,5R,6S)-5-acetamido-3,6-diacetyloxy-4-acetylsulfanyloxan-2-yl]methyl acetate
CID 23240246
[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
[(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate
CID 56653848

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R,6R)-2,3,5,6-tetraacetyloxy-4-acetylsulfanylcyclohexyl] acetate?
The IUPAC name of [(2S,3R,5R,6R)-2,3,5,6-tetraacetyloxy-4-acetylsulfanylcyclohexyl] acetate (CID 11730034) is [(2S,3R,5R,6R)-2,3,5,6-tetraacetyloxy-4-acetylsulfanylcyclohexyl] acetate.
What is the SMILES notation for [(2S,3R,5R,6R)-2,3,5,6-tetraacetyloxy-4-acetylsulfanylcyclohexyl] acetate?
The canonical SMILES for [(2S,3R,5R,6R)-2,3,5,6-tetraacetyloxy-4-acetylsulfanylcyclohexyl] acetate is CC(=O)OC1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(SC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,5R,6R)-2,3,5,6-tetraacetyloxy-4-acetylsulfanylcyclohexyl] acetate?
The InChIKey is HFZDKWHWKVFLMA-XLKCPLHXSA-N. The full InChI is InChI=1S/C18H24O11S/c1-7(19)25-13-14(26-8(2)20)16(28-10(4)22)18(30-12(6)24)17(29-11(5)23)15(13)27-9(3)21/h13-18H,1-6H3/t13?,14-,15+,16-,17-,18?/m1/s1.
What are the key properties of [(2S,3R,5R,6R)-2,3,5,6-tetraacetyloxy-4-acetylsulfanylcyclohexyl] acetate?
[(2S,3R,5R,6R)-2,3,5,6-tetraacetyloxy-4-acetylsulfanylcyclohexyl] acetate has a molecular weight of 448.45 g/mol, XLogP of 0.31, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R,6R)-2,3,5,6-tetraacetyloxy-4-acetylsulfanylcyclohexyl] acetate is sourced from PubChem (CID 11730034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).