[3,4,5-triacetyloxy-6-(6-methoxyhexyl)oxan-2-yl]methyl acetate

C21H34O10 — CID 71106674

IUPAC[3,4,5-triacetyloxy-6-(6-methoxyhexyl)oxan-2-yl]methyl acetate
SMILESCOCCCCCCC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H34O10/c1-13(22)27-12-18-20(29-15(3)24)21(30-16(4)25)19(28-14(2)23)17(31-18)10-8-6-7-9-11-26-5/h17-21H,6-12H2,1-5H3
InChIKeyAYJTXPVWCMYTKN-UHFFFAOYSA-N
MW446.49 g/mol
LogP1.71
Rot. Bonds12

About [3,4,5-triacetyloxy-6-(6-methoxyhexyl)oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-(6-methoxyhexyl)oxan-2-yl]methyl acetate (PubChem CID 71106674) has the molecular formula C21H34O10 and a molecular weight of 446.49 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-(6-methoxyhexyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-(6-methoxyhexyl)oxan-2-yl]methyl acetate
PubChem CID71106674
Molecular FormulaC21H34O10
Molecular Weight446.49 g/mol
Exact Mass446.22
IUPAC Name[3,4,5-triacetyloxy-6-(6-methoxyhexyl)oxan-2-yl]methyl acetate
SMILESCOCCCCCCC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H34O10/c1-13(22)27-12-18-20(29-15(3)24)21(30-16(4)25)19(28-14(2)23)17(31-18)10-8-6-7-9-11-26-5/h17-21H,6-12H2,1-5H3
InChIKeyAYJTXPVWCMYTKN-UHFFFAOYSA-N
XLogP1.71
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-bromopropyl)oxan-2-yl]methyl acetate
CID 102019574
[(3R,6R)-3,4,5-triacetyloxy-6-(3-chloropropyl)oxan-2-yl]methyl acetate
CID 88974086
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-oxobutyl)oxan-2-yl]methyl acetate
CID 10993101
2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290
2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 22498105
[(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate
CID 59237831
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-aminopentoxy)oxan-2-yl]methyl acetate
CID 101189145
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2R,3R,4R,5R)-3,5,6-triacetyloxy-4-(2-methoxyethoxy)oxan-2-yl]methyl acetate
CID 70866143
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-(6-methoxyhexyl)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-(6-methoxyhexyl)oxan-2-yl]methyl acetate (CID 71106674) is [3,4,5-triacetyloxy-6-(6-methoxyhexyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-(6-methoxyhexyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-(6-methoxyhexyl)oxan-2-yl]methyl acetate is COCCCCCCC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-(6-methoxyhexyl)oxan-2-yl]methyl acetate?
The InChIKey is AYJTXPVWCMYTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O10/c1-13(22)27-12-18-20(29-15(3)24)21(30-16(4)25)19(28-14(2)23)17(31-18)10-8-6-7-9-11-26-5/h17-21H,6-12H2,1-5H3.
What are the key properties of [3,4,5-triacetyloxy-6-(6-methoxyhexyl)oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-(6-methoxyhexyl)oxan-2-yl]methyl acetate has a molecular weight of 446.49 g/mol, XLogP of 1.71, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-(6-methoxyhexyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 71106674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).