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

C28H30O13 — CID 124711765

IUPAC[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-hydroxyphenyl)acetyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(O)cc3)c(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H30O13/c1-14(29)36-13-24-25(37-15(2)30)26(38-16(3)31)27(39-17(4)32)28(41-24)40-20-9-10-21(23(35)12-20)22(34)11-18-5-7-19(33)8-6-18/h5-10,12,24-28,33,35H,11,13H2,1-4H3/t24-,25+,26-,27+,28-/m0/s1
InChIKeyQKPHMWUSYGCZRT-BIJRFUASSA-N
MW574.54 g/mol
LogP1.99
Rot. Bonds10

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

[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-hydroxyphenyl)acetyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 124711765) has the molecular formula C28H30O13 and a molecular weight of 574.54 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-hydroxyphenyl)acetyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-hydroxyphenyl)acetyl]phenoxy]oxan-2-yl]methyl acetate
PubChem CID124711765
Molecular FormulaC28H30O13
Molecular Weight574.54 g/mol
Exact Mass574.17
IUPAC Name[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-hydroxyphenyl)acetyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(O)cc3)c(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H30O13/c1-14(29)36-13-24-25(37-15(2)30)26(38-16(3)31)27(39-17(4)32)28(41-24)40-20-9-10-21(23(35)12-20)22(34)11-18-5-7-19(33)8-6-18/h5-10,12,24-28,33,35H,11,13H2,1-4H3/t24-,25+,26-,27+,28-/m0/s1
InChIKeyQKPHMWUSYGCZRT-BIJRFUASSA-N
XLogP1.99
TPSA181.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.54
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 99638434
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 124896841
[(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,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
[(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
[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 3803425
[(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
[(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
[(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
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-(3-chlorophenyl)-3-oxopropanoyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 52916637

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-hydroxyphenyl)acetyl]phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-hydroxyphenyl)acetyl]phenoxy]oxan-2-yl]methyl acetate (CID 124711765) is [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-hydroxyphenyl)acetyl]phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-hydroxyphenyl)acetyl]phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-hydroxyphenyl)acetyl]phenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(O)cc3)c(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-hydroxyphenyl)acetyl]phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is QKPHMWUSYGCZRT-BIJRFUASSA-N. The full InChI is InChI=1S/C28H30O13/c1-14(29)36-13-24-25(37-15(2)30)26(38-16(3)31)27(39-17(4)32)28(41-24)40-20-9-10-21(23(35)12-20)22(34)11-18-5-7-19(33)8-6-18/h5-10,12,24-28,33,35H,11,13H2,1-4H3/t24-,25+,26-,27+,28-/m0/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-hydroxyphenyl)acetyl]phenoxy]oxan-2-yl]methyl acetate?
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-hydroxyphenyl)acetyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 574.54 g/mol, XLogP of 1.99, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-hydroxyphenyl)acetyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 124711765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).