4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phthalic acid

C40H54O12 — CID 11578517

IUPAC4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phthalic acid
SMILESC[C@H]1[C@@H](Cc2cc(C(=O)O)c(C(=O)O)cc2C[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C40H54O12/c1-19-7-9-29-21(3)31(45-35-39(29)27(19)11-13-37(5,47-35)49-51-39)17-23-15-25(33(41)42)26(34(43)44)16-24(23)18-32-22(4)30-10-8-20(2)28-12-14-38(6)48-36(46-32)40(28,30)52-50-38/h15-16,19-22,27-32,35-36H,7-14,17-18H2,1-6H3,(H,41,42)(H,43,44)/t19-,20-,21-,22-,27+,28+,29+,30+,31-,32-,35-,36-,37+,38+,39-,40-/m1/s1
InChIKeyJGUOJQQHQDIAQE-ICTXJMTGSA-N
MW726.86 g/mol
LogP6.67
Rot. Bonds6

About 4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phthalic acid

4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phthalic acid (PubChem CID 11578517) has the molecular formula C40H54O12 and a molecular weight of 726.86 g/mol. Its IUPAC name is 4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phthalic acid.

Molecular Properties

Compound Name4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phthalic acid
PubChem CID11578517
Molecular FormulaC40H54O12
Molecular Weight726.86 g/mol
Exact Mass726.36
IUPAC Name4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phthalic acid
SMILESC[C@H]1[C@@H](Cc2cc(C(=O)O)c(C(=O)O)cc2C[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C40H54O12/c1-19-7-9-29-21(3)31(45-35-39(29)27(19)11-13-37(5,47-35)49-51-39)17-23-15-25(33(41)42)26(34(43)44)16-24(23)18-32-22(4)30-10-8-20(2)28-12-14-38(6)48-36(46-32)40(28,30)52-50-38/h15-16,19-22,27-32,35-36H,7-14,17-18H2,1-6H3,(H,41,42)(H,43,44)/t19-,20-,21-,22-,27+,28+,29+,30+,31-,32-,35-,36-,37+,38+,39-,40-/m1/s1
InChIKeyJGUOJQQHQDIAQE-ICTXJMTGSA-N
XLogP6.67
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.86
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phthalic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phthalic acid?
The IUPAC name of 4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phthalic acid (CID 11578517) is 4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phthalic acid.
What is the SMILES notation for 4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phthalic acid?
The canonical SMILES for 4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phthalic acid is C[C@H]1[C@@H](Cc2cc(C(=O)O)c(C(=O)O)cc2C[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phthalic acid?
The InChIKey is JGUOJQQHQDIAQE-ICTXJMTGSA-N. The full InChI is InChI=1S/C40H54O12/c1-19-7-9-29-21(3)31(45-35-39(29)27(19)11-13-37(5,47-35)49-51-39)17-23-15-25(33(41)42)26(34(43)44)16-24(23)18-32-22(4)30-10-8-20(2)28-12-14-38(6)48-36(46-32)40(28,30)52-50-38/h15-16,19-22,27-32,35-36H,7-14,17-18H2,1-6H3,(H,41,42)(H,43,44)/t19-,20-,21-,22-,27+,28+,29+,30+,31-,32-,35-,36-,37+,38+,39-,40-/m1/s1.
What are the key properties of 4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phthalic acid?
4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phthalic acid has a molecular weight of 726.86 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]phthalic acid is sourced from PubChem (CID 11578517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).