[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-hexoxy-2,3,6-trimethylphenoxy)oxan-2-yl]methyl acetate

C29H42O11 — CID 10437916

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-hexoxy-2,3,6-trimethylphenoxy)oxan-2-yl]methyl acetate
SMILESCCCCCCOc1cc(C)c(O[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(C)c1C
InChIInChI=1S/C29H42O11/c1-9-10-11-12-13-34-23-14-16(2)25(18(4)17(23)3)40-29-28(38-22(8)33)27(37-21(7)32)26(36-20(6)31)24(39-29)15-35-19(5)30/h14,24,26-29H,9-13,15H2,1-8H3/t24-,26+,27+,28-,29-/m1/s1
InChIKeyCAAJVTUGGADFGG-IJEKCQKQSA-N
MW566.64 g/mol
LogP4.03
Rot. Bonds13

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-hexoxy-2,3,6-trimethylphenoxy)oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-hexoxy-2,3,6-trimethylphenoxy)oxan-2-yl]methyl acetate (PubChem CID 10437916) has the molecular formula C29H42O11 and a molecular weight of 566.64 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-hexoxy-2,3,6-trimethylphenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-hexoxy-2,3,6-trimethylphenoxy)oxan-2-yl]methyl acetate
PubChem CID10437916
Molecular FormulaC29H42O11
Molecular Weight566.64 g/mol
Exact Mass566.27
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-hexoxy-2,3,6-trimethylphenoxy)oxan-2-yl]methyl acetate
SMILESCCCCCCOc1cc(C)c(O[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(C)c1C
InChIInChI=1S/C29H42O11/c1-9-10-11-12-13-34-23-14-16(2)25(18(4)17(23)3)40-29-28(38-22(8)33)27(37-21(7)32)26(36-20(6)31)24(39-29)15-35-19(5)30/h14,24,26-29H,9-13,15H2,1-8H3/t24-,26+,27+,28-,29-/m1/s1
InChIKeyCAAJVTUGGADFGG-IJEKCQKQSA-N
XLogP4.03
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.64
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-hexoxy-2,3,6-trimethylphenoxy)oxan-2-yl]methyl acetate
CID 10460584
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 11081031
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 11060024
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate
CID 129448056
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 102296793
(2S,3R,4S,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10046424
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-butoxyoxan-2-yl]methyl acetate
CID 10024165
[(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate
CID 91723132
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-hexoxy-2,3,6-trimethylphenoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-hexoxy-2,3,6-trimethylphenoxy)oxan-2-yl]methyl acetate (CID 10437916) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-hexoxy-2,3,6-trimethylphenoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-hexoxy-2,3,6-trimethylphenoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-hexoxy-2,3,6-trimethylphenoxy)oxan-2-yl]methyl acetate is CCCCCCOc1cc(C)c(O[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(C)c1C.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-hexoxy-2,3,6-trimethylphenoxy)oxan-2-yl]methyl acetate?
The InChIKey is CAAJVTUGGADFGG-IJEKCQKQSA-N. The full InChI is InChI=1S/C29H42O11/c1-9-10-11-12-13-34-23-14-16(2)25(18(4)17(23)3)40-29-28(38-22(8)33)27(37-21(7)32)26(36-20(6)31)24(39-29)15-35-19(5)30/h14,24,26-29H,9-13,15H2,1-8H3/t24-,26+,27+,28-,29-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-hexoxy-2,3,6-trimethylphenoxy)oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-hexoxy-2,3,6-trimethylphenoxy)oxan-2-yl]methyl acetate has a molecular weight of 566.64 g/mol, XLogP of 4.03, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-hexoxy-2,3,6-trimethylphenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 10437916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).