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

C30H32O13 — CID 10507790

IUPAC[2-acetyl-4-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2c(C)ccc(OC(=O)c3ccccc3)c2C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H32O13/c1-15-12-13-22(41-29(36)21-10-8-7-9-11-21)24(16(2)31)25(15)43-30-28(40-20(6)35)27(39-19(5)34)26(38-18(4)33)23(42-30)14-37-17(3)32/h7-13,23,26-28,30H,14H2,1-6H3/t23-,26-,27+,28-,30+/m1/s1
InChIKeyIDQOHYWRLXIVQH-RHBSMATHSA-N
MW600.57 g/mol
LogP2.88
Rot. Bonds10

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

[2-acetyl-4-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate (PubChem CID 10507790) has the molecular formula C30H32O13 and a molecular weight of 600.57 g/mol. Its IUPAC name is [2-acetyl-4-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate.

Molecular Properties

Compound Name[2-acetyl-4-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate
PubChem CID10507790
Molecular FormulaC30H32O13
Molecular Weight600.57 g/mol
Exact Mass600.18
IUPAC Name[2-acetyl-4-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2c(C)ccc(OC(=O)c3ccccc3)c2C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H32O13/c1-15-12-13-22(41-29(36)21-10-8-7-9-11-21)24(16(2)31)25(15)43-30-28(40-20(6)35)27(39-19(5)34)26(38-18(4)33)23(42-30)14-37-17(3)32/h7-13,23,26-28,30H,14H2,1-6H3/t23-,26-,27+,28-,30+/m1/s1
InChIKeyIDQOHYWRLXIVQH-RHBSMATHSA-N
XLogP2.88
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.57
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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

[4-acetyl-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate
CID 98172287
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(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
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate
CID 129448056
[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
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5,6,7,8-tetrahydronaphthalen-1-yloxy)oxan-2-yl]methyl acetate
CID 24838383
[(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 [2-acetyl-4-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate?
The IUPAC name of [2-acetyl-4-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate (CID 10507790) is [2-acetyl-4-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate.
What is the SMILES notation for [2-acetyl-4-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate?
The canonical SMILES for [2-acetyl-4-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate is CC(=O)OC[C@H]1O[C@@H](Oc2c(C)ccc(OC(=O)c3ccccc3)c2C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [2-acetyl-4-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate?
The InChIKey is IDQOHYWRLXIVQH-RHBSMATHSA-N. The full InChI is InChI=1S/C30H32O13/c1-15-12-13-22(41-29(36)21-10-8-7-9-11-21)24(16(2)31)25(15)43-30-28(40-20(6)35)27(39-19(5)34)26(38-18(4)33)23(42-30)14-37-17(3)32/h7-13,23,26-28,30H,14H2,1-6H3/t23-,26-,27+,28-,30+/m1/s1.
What are the key properties of [2-acetyl-4-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate?
[2-acetyl-4-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate has a molecular weight of 600.57 g/mol, XLogP of 2.88, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyl-4-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate is sourced from PubChem (CID 10507790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).