(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl decanoate

C22H38O7 — CID 557373

IUPAC(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl decanoate
SMILESCCCCCCCCCC(=O)OCC1OC2OC(C)(C)OC2C2OC(C)(C)OC12
InChIInChI=1S/C22H38O7/c1-6-7-8-9-10-11-12-13-16(23)24-14-15-17-18(27-21(2,3)26-17)19-20(25-15)29-22(4,5)28-19/h15,17-20H,6-14H2,1-5H3
InChIKeyJSESBHVHDDCUPQ-UHFFFAOYSA-N
MW414.54 g/mol
LogP4.07
Rot. Bonds10

About (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl decanoate

(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl decanoate (PubChem CID 557373) has the molecular formula C22H38O7 and a molecular weight of 414.54 g/mol. Its IUPAC name is (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl decanoate.

Molecular Properties

Compound Name(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl decanoate
PubChem CID557373
Molecular FormulaC22H38O7
Molecular Weight414.54 g/mol
Exact Mass414.26
IUPAC Name(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl decanoate
SMILESCCCCCCCCCC(=O)OCC1OC2OC(C)(C)OC2C2OC(C)(C)OC12
InChIInChI=1S/C22H38O7/c1-6-7-8-9-10-11-12-13-16(23)24-14-15-17-18(27-21(2,3)26-17)19-20(25-15)29-22(4,5)28-19/h15,17-20H,6-14H2,1-5H3
InChIKeyJSESBHVHDDCUPQ-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'}

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Frequently Asked Questions

What is the IUPAC name of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl decanoate?
The IUPAC name of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl decanoate (CID 557373) is (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl decanoate.
What is the SMILES notation for (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl decanoate?
The canonical SMILES for (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl decanoate is CCCCCCCCCC(=O)OCC1OC2OC(C)(C)OC2C2OC(C)(C)OC12.
What is the InChIKey of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl decanoate?
The InChIKey is JSESBHVHDDCUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O7/c1-6-7-8-9-10-11-12-13-16(23)24-14-15-17-18(27-21(2,3)26-17)19-20(25-15)29-22(4,5)28-19/h15,17-20H,6-14H2,1-5H3.
What are the key properties of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl decanoate?
(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl 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 (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl decanoate is sourced from PubChem (CID 557373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).