[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl icosa-5,8,11,14,17-pentaenoate

C32H48O7 — CID 123966705

IUPAC[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl icosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC[C@@]12OC[C@H]3OC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2
InChIInChI=1S/C32H48O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(33)34-25-32-29(38-31(4,5)39-32)28-26(24-35-32)36-30(2,3)37-28/h7-8,10-11,13-14,16-17,19-20,26,28-29H,6,9,12,15,18,21-25H2,1-5H3/t26-,28-,29+,32+/m1/s1
InChIKeyQDBVIMOFLRBZLK-JIPLTUAOSA-N
MW544.73 g/mol
LogP6.85
Rot. Bonds15

About [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl icosa-5,8,11,14,17-pentaenoate

[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl icosa-5,8,11,14,17-pentaenoate (PubChem CID 123966705) has the molecular formula C32H48O7 and a molecular weight of 544.73 g/mol. Its IUPAC name is [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl icosa-5,8,11,14,17-pentaenoate
PubChem CID123966705
Molecular FormulaC32H48O7
Molecular Weight544.73 g/mol
Exact Mass544.34
IUPAC Name[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl icosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC[C@@]12OC[C@H]3OC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2
InChIInChI=1S/C32H48O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(33)34-25-32-29(38-31(4,5)39-32)28-26(24-35-32)36-30(2,3)37-28/h7-8,10-11,13-14,16-17,19-20,26,28-29H,6,9,12,15,18,21-25H2,1-5H3/t26-,28-,29+,32+/m1/s1
InChIKeyQDBVIMOFLRBZLK-JIPLTUAOSA-N
XLogP6.85
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.73
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl icosa-5,8,11,14,17-pentaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl icosa-5,8,11,14,17-pentaenoate (CID 123966705) is [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl icosa-5,8,11,14,17-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC[C@@]12OC[C@H]3OC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2.
What is the InChIKey of [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl icosa-5,8,11,14,17-pentaenoate?
The InChIKey is QDBVIMOFLRBZLK-JIPLTUAOSA-N. The full InChI is InChI=1S/C32H48O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(33)34-25-32-29(38-31(4,5)39-32)28-26(24-35-32)36-30(2,3)37-28/h7-8,10-11,13-14,16-17,19-20,26,28-29H,6,9,12,15,18,21-25H2,1-5H3/t26-,28-,29+,32+/m1/s1.
What are the key properties of [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl icosa-5,8,11,14,17-pentaenoate?
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl icosa-5,8,11,14,17-pentaenoate has a molecular weight of 544.73 g/mol, XLogP of 6.85, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 123966705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).