[(2S,3S,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methylphenoxy)-3,4,5-triacetyloxythian-2-yl]methyl acetate

C23H28O11S — CID 69201805

IUPAC[(2S,3S,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methylphenoxy)-3,4,5-triacetyloxythian-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1S[C@H](Oc2cc(C)cc(O)c2C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H28O11S/c1-10-7-16(29)19(11(2)24)17(8-10)34-23-22(33-15(6)28)21(32-14(5)27)20(31-13(4)26)18(35-23)9-30-12(3)25/h7-8,18,20-23,29H,9H2,1-6H3/t18-,20+,21-,22+,23-/m0/s1
InChIKeyKJLXHSVRPSPWCZ-VTSJOCERSA-N
MW512.53 g/mol
LogP2.08
Rot. Bonds8

About [(2S,3S,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methylphenoxy)-3,4,5-triacetyloxythian-2-yl]methyl acetate

[(2S,3S,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methylphenoxy)-3,4,5-triacetyloxythian-2-yl]methyl acetate (PubChem CID 69201805) has the molecular formula C23H28O11S and a molecular weight of 512.53 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methylphenoxy)-3,4,5-triacetyloxythian-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methylphenoxy)-3,4,5-triacetyloxythian-2-yl]methyl acetate
PubChem CID69201805
Molecular FormulaC23H28O11S
Molecular Weight512.53 g/mol
Exact Mass512.14
IUPAC Name[(2S,3S,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methylphenoxy)-3,4,5-triacetyloxythian-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1S[C@H](Oc2cc(C)cc(O)c2C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H28O11S/c1-10-7-16(29)19(11(2)24)17(8-10)34-23-22(33-15(6)28)21(32-14(5)27)20(31-13(4)26)18(35-23)9-30-12(3)25/h7-8,18,20-23,29H,9H2,1-6H3/t18-,20+,21-,22+,23-/m0/s1
InChIKeyKJLXHSVRPSPWCZ-VTSJOCERSA-N
XLogP2.08
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-aminophenoxy)thian-2-yl]methyl acetate
CID 69200276
[(2S,3S,4R,5R,6S)-3,4,5,6-tetraacetyloxythian-2-yl]methyl acetate
CID 124865468
[(2R,3S,4R,5S)-3,4,5-triacetyloxythiolan-2-yl]methyl acetate
CID 124541593
methyl 3-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxybenzoate
CID 69199374
CID 87737987
CID 87737987
[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thian-2-yl]methyl acetate
CID 69431140
[(2R,3R,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methoxyphenoxy)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 10744326
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(oxan-2-yloxy)thian-2-yl]methyl acetate
CID 46204507
[3,4,6-triacetyloxy-5-[(2-aminoacetyl)amino]thian-2-yl]methyl acetate
CID 118371255
[4-acetyl-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate
CID 98172287
[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxyoxan-2-yl]methyl acetate
CID 10794514
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2,4,6-trimethylbenzoate
CID 45050579

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methylphenoxy)-3,4,5-triacetyloxythian-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methylphenoxy)-3,4,5-triacetyloxythian-2-yl]methyl acetate (CID 69201805) is [(2S,3S,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methylphenoxy)-3,4,5-triacetyloxythian-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methylphenoxy)-3,4,5-triacetyloxythian-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methylphenoxy)-3,4,5-triacetyloxythian-2-yl]methyl acetate is CC(=O)OC[C@@H]1S[C@H](Oc2cc(C)cc(O)c2C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methylphenoxy)-3,4,5-triacetyloxythian-2-yl]methyl acetate?
The InChIKey is KJLXHSVRPSPWCZ-VTSJOCERSA-N. The full InChI is InChI=1S/C23H28O11S/c1-10-7-16(29)19(11(2)24)17(8-10)34-23-22(33-15(6)28)21(32-14(5)27)20(31-13(4)26)18(35-23)9-30-12(3)25/h7-8,18,20-23,29H,9H2,1-6H3/t18-,20+,21-,22+,23-/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methylphenoxy)-3,4,5-triacetyloxythian-2-yl]methyl acetate?
[(2S,3S,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methylphenoxy)-3,4,5-triacetyloxythian-2-yl]methyl acetate has a molecular weight of 512.53 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methylphenoxy)-3,4,5-triacetyloxythian-2-yl]methyl acetate is sourced from PubChem (CID 69201805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).