[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C30H48O7 — CID 130464631

IUPAC[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C30H48O7/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/h7-8,10-11,13-14,23,25-28H,6,9,12,15-22H2,1-5H3/b8-7-,11-10-,14-13-/t23-,25+,26+,27-,28-/m1/s1
InChIKeyLNYYGUIGCKXVLY-JWRCUZEDSA-N
MW520.71 g/mol
LogP6.52
Rot. Bonds15

About [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 130464631) has the molecular formula C30H48O7 and a molecular weight of 520.71 g/mol. Its IUPAC name is [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID130464631
Molecular FormulaC30H48O7
Molecular Weight520.71 g/mol
Exact Mass520.34
IUPAC Name[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C30H48O7/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/h7-8,10-11,13-14,23,25-28H,6,9,12,15-22H2,1-5H3/b8-7-,11-10-,14-13-/t23-,25+,26+,27-,28-/m1/s1
InChIKeyLNYYGUIGCKXVLY-JWRCUZEDSA-N
XLogP6.52
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 56.52
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 [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 130464631) is [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is LNYYGUIGCKXVLY-JWRCUZEDSA-N. The full InChI is InChI=1S/C30H48O7/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/h7-8,10-11,13-14,23,25-28H,6,9,12,15-22H2,1-5H3/b8-7-,11-10-,14-13-/t23-,25+,26+,27-,28-/m1/s1.
What are the key properties of [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 520.71 g/mol, XLogP of 6.52, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 130464631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).