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

C29H32O14 — CID 124711662

IUPAC[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-methoxyphenoxy)acetyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCOc1ccc(OCC(=O)c2ccc(O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)cc2O)cc1
InChIInChI=1S/C29H32O14/c1-15(30)37-14-25-26(39-16(2)31)27(40-17(3)32)28(41-18(4)33)29(43-25)42-21-10-11-22(23(34)12-21)24(35)13-38-20-8-6-19(36-5)7-9-20/h6-12,25-29,34H,13-14H2,1-5H3/t25-,26+,27-,28+,29-/m1/s1
InChIKeyOSPUWYWJNWIARF-FYYQJAJYSA-N
MW604.56 g/mol
LogP2.12
Rot. Bonds12

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

[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-methoxyphenoxy)acetyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 124711662) has the molecular formula C29H32O14 and a molecular weight of 604.56 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-methoxyphenoxy)acetyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-methoxyphenoxy)acetyl]phenoxy]oxan-2-yl]methyl acetate
PubChem CID124711662
Molecular FormulaC29H32O14
Molecular Weight604.56 g/mol
Exact Mass604.18
IUPAC Name[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-methoxyphenoxy)acetyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCOc1ccc(OCC(=O)c2ccc(O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)cc2O)cc1
InChIInChI=1S/C29H32O14/c1-15(30)37-14-25-26(39-16(2)31)27(40-17(3)32)28(41-18(4)33)29(43-25)42-21-10-11-22(23(34)12-21)24(35)13-38-20-8-6-19(36-5)7-9-20/h6-12,25-29,34H,13-14H2,1-5H3/t25-,26+,27-,28+,29-/m1/s1
InChIKeyOSPUWYWJNWIARF-FYYQJAJYSA-N
XLogP2.12
TPSA179.42 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.56
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(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
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 124896841
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-fluorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 99638514
[(3R,6S)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 25088379
[(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)-3,5-diacetyloxy-4-methoxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 146660885
[(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
[3,4,5-triacetyloxy-6-[3-hydroxy-4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenoxy]oxan-2-yl]methyl acetate
CID 135615506

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-methoxyphenoxy)acetyl]phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(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) is [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-methoxyphenoxy)acetyl]phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-methoxyphenoxy)acetyl]phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-methoxyphenoxy)acetyl]phenoxy]oxan-2-yl]methyl acetate is COc1ccc(OCC(=O)c2ccc(O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)cc2O)cc1.
What is the InChIKey of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-methoxyphenoxy)acetyl]phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is OSPUWYWJNWIARF-FYYQJAJYSA-N. The full InChI is InChI=1S/C29H32O14/c1-15(30)37-14-25-26(39-16(2)31)27(40-17(3)32)28(41-18(4)33)29(43-25)42-21-10-11-22(23(34)12-21)24(35)13-38-20-8-6-19(36-5)7-9-20/h6-12,25-29,34H,13-14H2,1-5H3/t25-,26+,27-,28+,29-/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-methoxyphenoxy)acetyl]phenoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-methoxyphenoxy)acetyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 604.56 g/mol, XLogP of 2.12, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-methoxyphenoxy)acetyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 124711662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).