[(2R,3S,4R,6R)-3,4-diacetyloxy-6-(3-acetyl-2,4,6-triacetyloxyphenyl)oxan-2-yl]methyl acetate

C26H30O14 — CID 101128167

IUPAC[(2R,3S,4R,6R)-3,4-diacetyloxy-6-(3-acetyl-2,4,6-triacetyloxyphenyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2c(OC(C)=O)cc(OC(C)=O)c(C(C)=O)c2OC(C)=O)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H30O14/c1-11(27)23-18(35-13(3)29)8-19(36-14(4)30)24(26(23)39-17(7)33)20-9-21(37-15(5)31)25(38-16(6)32)22(40-20)10-34-12(2)28/h8,20-22,25H,9-10H2,1-7H3/t20-,21-,22-,25+/m1/s1
InChIKeyMOZTYWAOGMXMKJ-XAISMOLKSA-N
MW566.51 g/mol
LogP1.92
Rot. Bonds9

About [(2R,3S,4R,6R)-3,4-diacetyloxy-6-(3-acetyl-2,4,6-triacetyloxyphenyl)oxan-2-yl]methyl acetate

[(2R,3S,4R,6R)-3,4-diacetyloxy-6-(3-acetyl-2,4,6-triacetyloxyphenyl)oxan-2-yl]methyl acetate (PubChem CID 101128167) has the molecular formula C26H30O14 and a molecular weight of 566.51 g/mol. Its IUPAC name is [(2R,3S,4R,6R)-3,4-diacetyloxy-6-(3-acetyl-2,4,6-triacetyloxyphenyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,6R)-3,4-diacetyloxy-6-(3-acetyl-2,4,6-triacetyloxyphenyl)oxan-2-yl]methyl acetate
PubChem CID101128167
Molecular FormulaC26H30O14
Molecular Weight566.51 g/mol
Exact Mass566.16
IUPAC Name[(2R,3S,4R,6R)-3,4-diacetyloxy-6-(3-acetyl-2,4,6-triacetyloxyphenyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2c(OC(C)=O)cc(OC(C)=O)c(C(C)=O)c2OC(C)=O)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H30O14/c1-11(27)23-18(35-13(3)29)8-19(36-14(4)30)24(26(23)39-17(7)33)20-9-21(37-15(5)31)25(38-16(6)32)22(40-20)10-34-12(2)28/h8,20-22,25H,9-10H2,1-7H3/t20-,21-,22-,25+/m1/s1
InChIKeyMOZTYWAOGMXMKJ-XAISMOLKSA-N
XLogP1.92
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.51
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,6R)-3,4-diacetyloxy-6-(3-acetyl-2,4,6-triacetyloxyphenyl)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322
[(2S,3R,4S,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 124546051
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903120
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903122
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[(2R,3R,4R)-3,4-diacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 102319408
(3,4-diacetyloxy-6-propan-2-yloxan-2-yl)methyl acetate
CID 177338031
4,5-diacetyloxy-2-methoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzoic acid
CID 163024082
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6R)-3,4-diacetyloxy-6-(3-acetyl-2,4,6-triacetyloxyphenyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,6R)-3,4-diacetyloxy-6-(3-acetyl-2,4,6-triacetyloxyphenyl)oxan-2-yl]methyl acetate (CID 101128167) is [(2R,3S,4R,6R)-3,4-diacetyloxy-6-(3-acetyl-2,4,6-triacetyloxyphenyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,6R)-3,4-diacetyloxy-6-(3-acetyl-2,4,6-triacetyloxyphenyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,6R)-3,4-diacetyloxy-6-(3-acetyl-2,4,6-triacetyloxyphenyl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2c(OC(C)=O)cc(OC(C)=O)c(C(C)=O)c2OC(C)=O)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,6R)-3,4-diacetyloxy-6-(3-acetyl-2,4,6-triacetyloxyphenyl)oxan-2-yl]methyl acetate?
The InChIKey is MOZTYWAOGMXMKJ-XAISMOLKSA-N. The full InChI is InChI=1S/C26H30O14/c1-11(27)23-18(35-13(3)29)8-19(36-14(4)30)24(26(23)39-17(7)33)20-9-21(37-15(5)31)25(38-16(6)32)22(40-20)10-34-12(2)28/h8,20-22,25H,9-10H2,1-7H3/t20-,21-,22-,25+/m1/s1.
What are the key properties of [(2R,3S,4R,6R)-3,4-diacetyloxy-6-(3-acetyl-2,4,6-triacetyloxyphenyl)oxan-2-yl]methyl acetate?
[(2R,3S,4R,6R)-3,4-diacetyloxy-6-(3-acetyl-2,4,6-triacetyloxyphenyl)oxan-2-yl]methyl acetate has a molecular weight of 566.51 g/mol, XLogP of 1.92, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,6R)-3,4-diacetyloxy-6-(3-acetyl-2,4,6-triacetyloxyphenyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 101128167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).