[4-acetyl-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate

C29H30O14 — CID 98172287

IUPAC[4-acetyl-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(=O)c3ccccc3)cc(O)c2C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C29H30O14/c1-14(30)24-21(35)11-20(41-28(36)19-9-7-6-8-10-19)12-22(24)42-29-27(40-18(5)34)26(39-17(4)33)25(38-16(3)32)23(43-29)13-37-15(2)31/h6-12,23,25-27,29,35H,13H2,1-5H3/t23-,25+,26+,27-,29-/m1/s1
InChIKeyQDZBVHSYWOUNQA-UIGAIOKKSA-N
MW602.55 g/mol
LogP2.28
Rot. Bonds10

About [4-acetyl-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate

[4-acetyl-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate (PubChem CID 98172287) has the molecular formula C29H30O14 and a molecular weight of 602.55 g/mol. Its IUPAC name is [4-acetyl-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate.

Molecular Properties

Compound Name[4-acetyl-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate
PubChem CID98172287
Molecular FormulaC29H30O14
Molecular Weight602.55 g/mol
Exact Mass602.16
IUPAC Name[4-acetyl-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(=O)c3ccccc3)cc(O)c2C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C29H30O14/c1-14(30)24-21(35)11-20(41-28(36)19-9-7-6-8-10-19)12-22(24)42-29-27(40-18(5)34)26(39-17(4)33)25(38-16(3)32)23(43-29)13-37-15(2)31/h6-12,23,25-27,29,35H,13H2,1-5H3/t23-,25+,26+,27-,29-/m1/s1
InChIKeyQDZBVHSYWOUNQA-UIGAIOKKSA-N
XLogP2.28
TPSA187.26 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.55
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methoxyphenoxy)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 10744326
[2-acetyl-4-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate
CID 10507790
[4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate
CID 569209
[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate
CID 101278650
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[3,4,5-triacetyloxy-6-[3-hydroxy-4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenoxy]oxan-2-yl]methyl acetate
CID 135615506
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625

Frequently Asked Questions

What is the IUPAC name of [4-acetyl-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate?
The IUPAC name of [4-acetyl-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate (CID 98172287) is [4-acetyl-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate.
What is the SMILES notation for [4-acetyl-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate?
The canonical SMILES for [4-acetyl-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate is CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(=O)c3ccccc3)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 [4-acetyl-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate?
The InChIKey is QDZBVHSYWOUNQA-UIGAIOKKSA-N. The full InChI is InChI=1S/C29H30O14/c1-14(30)24-21(35)11-20(41-28(36)19-9-7-6-8-10-19)12-22(24)42-29-27(40-18(5)34)26(39-17(4)33)25(38-16(3)32)23(43-29)13-37-15(2)31/h6-12,23,25-27,29,35H,13H2,1-5H3/t23-,25+,26+,27-,29-/m1/s1.
What are the key properties of [4-acetyl-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate?
[4-acetyl-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate has a molecular weight of 602.55 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyl-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate is sourced from PubChem (CID 98172287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).