[(2S,6R)-4-(acetyloxymethyl)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate

C24H40O7 — CID 102200824

IUPAC[(2S,6R)-4-(acetyloxymethyl)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCCCCCCCCCCO[C@@H]1C=C(COC(C)=O)C(=O)[C@@H](COC(=O)C(C)(C)C)O1
InChIInChI=1S/C24H40O7/c1-6-7-8-9-10-11-12-13-14-28-21-15-19(16-29-18(2)25)22(26)20(31-21)17-30-23(27)24(3,4)5/h15,20-21H,6-14,16-17H2,1-5H3/t20-,21+/m1/s1
InChIKeyXNRIXEAJVSKTNP-RTWAWAEBSA-N
MW440.58 g/mol
LogP4.52
Rot. Bonds14

About [(2S,6R)-4-(acetyloxymethyl)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate

[(2S,6R)-4-(acetyloxymethyl)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 102200824) has the molecular formula C24H40O7 and a molecular weight of 440.58 g/mol. Its IUPAC name is [(2S,6R)-4-(acetyloxymethyl)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,6R)-4-(acetyloxymethyl)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID102200824
Molecular FormulaC24H40O7
Molecular Weight440.58 g/mol
Exact Mass440.28
IUPAC Name[(2S,6R)-4-(acetyloxymethyl)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCCCCCCCCCCO[C@@H]1C=C(COC(C)=O)C(=O)[C@@H](COC(=O)C(C)(C)C)O1
InChIInChI=1S/C24H40O7/c1-6-7-8-9-10-11-12-13-14-28-21-15-19(16-29-18(2)25)22(26)20(31-21)17-30-23(27)24(3,4)5/h15,20-21H,6-14,16-17H2,1-5H3/t20-,21+/m1/s1
InChIKeyXNRIXEAJVSKTNP-RTWAWAEBSA-N
XLogP4.52
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-4-(acetyloxymethyl)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,6R)-4-(acetyloxymethyl)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (CID 102200824) is [(2S,6R)-4-(acetyloxymethyl)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,6R)-4-(acetyloxymethyl)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,6R)-4-(acetyloxymethyl)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is CCCCCCCCCCO[C@@H]1C=C(COC(C)=O)C(=O)[C@@H](COC(=O)C(C)(C)C)O1.
What is the InChIKey of [(2S,6R)-4-(acetyloxymethyl)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is XNRIXEAJVSKTNP-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H40O7/c1-6-7-8-9-10-11-12-13-14-28-21-15-19(16-29-18(2)25)22(26)20(31-21)17-30-23(27)24(3,4)5/h15,20-21H,6-14,16-17H2,1-5H3/t20-,21+/m1/s1.
What are the key properties of [(2S,6R)-4-(acetyloxymethyl)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
[(2S,6R)-4-(acetyloxymethyl)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 440.58 g/mol, XLogP of 4.52, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-4-(acetyloxymethyl)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102200824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).