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

C28H50O7 — CID 3115265

IUPAC(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC1OC2OC(C)(C)OC2C2OC(C)(C)OC12
InChIInChI=1S/C28H50O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(29)30-20-21-23-24(33-27(2,3)32-23)25-26(31-21)35-28(4,5)34-25/h21,23-26H,6-20H2,1-5H3
InChIKeyLNXYVRKONSXUKZ-UHFFFAOYSA-N
MW498.70 g/mol
LogP6.41
Rot. Bonds16

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

(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl hexadecanoate (PubChem CID 3115265) has the molecular formula C28H50O7 and a molecular weight of 498.70 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 hexadecanoate.

Molecular Properties

Compound Name(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl hexadecanoate
PubChem CID3115265
Molecular FormulaC28H50O7
Molecular Weight498.70 g/mol
Exact Mass498.36
IUPAC Name(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC1OC2OC(C)(C)OC2C2OC(C)(C)OC12
InChIInChI=1S/C28H50O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(29)30-20-21-23-24(33-27(2,3)32-23)25-26(31-21)35-28(4,5)34-25/h21,23-26H,6-20H2,1-5H3
InChIKeyLNXYVRKONSXUKZ-UHFFFAOYSA-N
XLogP6.41
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 56.41
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 hexadecanoate?
The IUPAC name of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl hexadecanoate (CID 3115265) is (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl hexadecanoate.
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 hexadecanoate?
The canonical SMILES for (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl hexadecanoate is CCCCCCCCCCCCCCCC(=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 hexadecanoate?
The InChIKey is LNXYVRKONSXUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(29)30-20-21-23-24(33-27(2,3)32-23)25-26(31-21)35-28(4,5)34-25/h21,23-26H,6-20H2,1-5H3.
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 hexadecanoate?
(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl hexadecanoate has a molecular weight of 498.70 g/mol, XLogP of 6.41, 16 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 hexadecanoate is sourced from PubChem (CID 3115265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).