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

C30H54O7 — CID 3123168

IUPAC(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC1OC2OC(C)(C)OC2C2OC(C)(C)OC12
InChIInChI=1S/C30H54O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)32-22-23-25-26(35-29(2,3)34-25)27-28(33-23)37-30(4,5)36-27/h23,25-28H,6-22H2,1-5H3
InChIKeyOZCQRHAJPIKACS-UHFFFAOYSA-N
MW526.76 g/mol
LogP7.19
Rot. Bonds18

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

(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl octadecanoate (PubChem CID 3123168) has the molecular formula C30H54O7 and a molecular weight of 526.76 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 octadecanoate.

Molecular Properties

Compound Name(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl octadecanoate
PubChem CID3123168
Molecular FormulaC30H54O7
Molecular Weight526.76 g/mol
Exact Mass526.39
IUPAC Name(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC1OC2OC(C)(C)OC2C2OC(C)(C)OC12
InChIInChI=1S/C30H54O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)32-22-23-25-26(35-29(2,3)34-25)27-28(33-23)37-30(4,5)36-27/h23,25-28H,6-22H2,1-5H3
InChIKeyOZCQRHAJPIKACS-UHFFFAOYSA-N
XLogP7.19
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.76
LogP ≤ 57.19
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 octadecanoate?
The IUPAC name of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl octadecanoate (CID 3123168) is (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl octadecanoate.
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 octadecanoate?
The canonical SMILES for (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=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 octadecanoate?
The InChIKey is OZCQRHAJPIKACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)32-22-23-25-26(35-29(2,3)34-25)27-28(33-23)37-30(4,5)36-27/h23,25-28H,6-22H2,1-5H3.
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 octadecanoate?
(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl octadecanoate has a molecular weight of 526.76 g/mol, XLogP of 7.19, 18 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 octadecanoate is sourced from PubChem (CID 3123168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).