[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] decanoate

C22H38O7 — CID 568262

IUPAC[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] decanoate
SMILESCCCCCCCCCC(=O)OC1OC(C2COC(C)(C)O2)C2OC(C)(C)OC12
InChIInChI=1S/C22H38O7/c1-6-7-8-9-10-11-12-13-16(23)25-20-19-18(28-22(4,5)29-19)17(26-20)15-14-24-21(2,3)27-15/h15,17-20H,6-14H2,1-5H3
InChIKeyXHVJTYJBBLTYIB-UHFFFAOYSA-N
MW414.54 g/mol
LogP4.07
Rot. Bonds10

About [6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] decanoate

[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] decanoate (PubChem CID 568262) has the molecular formula C22H38O7 and a molecular weight of 414.54 g/mol. Its IUPAC name is [6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] decanoate.

Molecular Properties

Compound Name[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] decanoate
PubChem CID568262
Molecular FormulaC22H38O7
Molecular Weight414.54 g/mol
Exact Mass414.26
IUPAC Name[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] decanoate
SMILESCCCCCCCCCC(=O)OC1OC(C2COC(C)(C)O2)C2OC(C)(C)OC12
InChIInChI=1S/C22H38O7/c1-6-7-8-9-10-11-12-13-16(23)25-20-19-18(28-22(4,5)29-19)17(26-20)15-14-24-21(2,3)27-15/h15,17-20H,6-14H2,1-5H3
InChIKeyXHVJTYJBBLTYIB-UHFFFAOYSA-N
XLogP4.07
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] decanoate with MolForge

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Related Compounds

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CID 177656344
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CID 177657770
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate
CID 364051
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-fluoropentanoate
CID 102293596
[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-fluoropentanoate
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[(3S,3aR,6R,6aR)-6-dodecanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] dodecanoate
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CID 76418966

Frequently Asked Questions

What is the IUPAC name of [6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] decanoate?
The IUPAC name of [6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] decanoate (CID 568262) is [6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] decanoate.
What is the SMILES notation for [6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] decanoate?
The canonical SMILES for [6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] decanoate is CCCCCCCCCC(=O)OC1OC(C2COC(C)(C)O2)C2OC(C)(C)OC12.
What is the InChIKey of [6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] decanoate?
The InChIKey is XHVJTYJBBLTYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O7/c1-6-7-8-9-10-11-12-13-16(23)25-20-19-18(28-22(4,5)29-19)17(26-20)15-14-24-21(2,3)27-15/h15,17-20H,6-14H2,1-5H3.
What are the key properties of [6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] decanoate?
[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] decanoate has a molecular weight of 414.54 g/mol, XLogP of 4.07, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] decanoate is sourced from PubChem (CID 568262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).