[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]phenoxy]oxan-2-yl]methyl acetate

C26H29NO12S — CID 124718681

IUPAC[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3csc(C)n3)c(O)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C26H29NO12S/c1-12-27-17(11-40-12)8-20(32)19-7-6-18(9-21(19)33)38-26-25(37-16(5)31)24(36-15(4)30)23(35-14(3)29)22(39-26)10-34-13(2)28/h6-7,9,11,22-26,33H,8,10H2,1-5H3/t22-,23-,24+,25+,26-/m0/s1
InChIKeyDHEYTJVPOXJDMJ-DQUFFZNGSA-N
MW579.58 g/mol
LogP2.04
Rot. Bonds10

About [(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]phenoxy]oxan-2-yl]methyl acetate

[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 124718681) has the molecular formula C26H29NO12S and a molecular weight of 579.58 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]phenoxy]oxan-2-yl]methyl acetate
PubChem CID124718681
Molecular FormulaC26H29NO12S
Molecular Weight579.58 g/mol
Exact Mass579.14
IUPAC Name[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3csc(C)n3)c(O)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C26H29NO12S/c1-12-27-17(11-40-12)8-20(32)19-7-6-18(9-21(19)33)38-26-25(37-16(5)31)24(36-15(4)30)23(35-14(3)29)22(39-26)10-34-13(2)28/h6-7,9,11,22-26,33H,8,10H2,1-5H3/t22-,23-,24+,25+,26-/m0/s1
InChIKeyDHEYTJVPOXJDMJ-DQUFFZNGSA-N
XLogP2.04
TPSA173.85 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]phenoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate
CID 95370742
[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate
CID 98393012
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 99638434
[(3R,6S)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 25088379
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-fluorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 99638514
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-methoxyphenoxy)acetyl]phenoxy]oxan-2-yl]methyl acetate
CID 124711662
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 95370724
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 95370725
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-yloxyoxan-2-yl]methyl acetate
CID 42044613
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-bromonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 118855939
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3,5-diacetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 15236161
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 57343668

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]phenoxy]oxan-2-yl]methyl acetate (CID 124718681) is [(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]phenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3csc(C)n3)c(O)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is DHEYTJVPOXJDMJ-DQUFFZNGSA-N. The full InChI is InChI=1S/C26H29NO12S/c1-12-27-17(11-40-12)8-20(32)19-7-6-18(9-21(19)33)38-26-25(37-16(5)31)24(36-15(4)30)23(35-14(3)29)22(39-26)10-34-13(2)28/h6-7,9,11,22-26,33H,8,10H2,1-5H3/t22-,23-,24+,25+,26-/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]phenoxy]oxan-2-yl]methyl acetate?
[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 579.58 g/mol, XLogP of 2.04, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 124718681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).