8-[(1R,4R,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]octanoic acid

C24H40O6 — CID 171343515

IUPAC8-[(1R,4R,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]octanoic acid
SMILESC[C@H]1/C=C/[C@H]2OC(C)(C)O[C@H]2C(=O)O[C@H](CCCCCCCC(=O)O)[C@@H](C)CCC1
InChIInChI=1S/C24H40O6/c1-17-11-10-12-18(2)19(13-8-6-5-7-9-14-21(25)26)28-23(27)22-20(16-15-17)29-24(3,4)30-22/h15-20,22H,5-14H2,1-4H3,(H,25,26)/b16-15+/t17-,18+,19-,20-,22-/m1/s1
InChIKeySTSHRTKOPFMPCS-YWCMLPBGSA-N
MW424.58 g/mol
LogP5.25
Rot. Bonds8

About 8-[(1R,4R,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]octanoic acid

8-[(1R,4R,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]octanoic acid (PubChem CID 171343515) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is 8-[(1R,4R,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]octanoic acid.

Molecular Properties

Compound Name8-[(1R,4R,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]octanoic acid
PubChem CID171343515
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Name8-[(1R,4R,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]octanoic acid
SMILESC[C@H]1/C=C/[C@H]2OC(C)(C)O[C@H]2C(=O)O[C@H](CCCCCCCC(=O)O)[C@@H](C)CCC1
InChIInChI=1S/C24H40O6/c1-17-11-10-12-18(2)19(13-8-6-5-7-9-14-21(25)26)28-23(27)22-20(16-15-17)29-24(3,4)30-22/h15-20,22H,5-14H2,1-4H3,(H,25,26)/b16-15+/t17-,18+,19-,20-,22-/m1/s1
InChIKeySTSHRTKOPFMPCS-YWCMLPBGSA-N
XLogP5.25
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[(1R,4R,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]octanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(1R,4R,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]octanoic acid?
The IUPAC name of 8-[(1R,4R,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]octanoic acid (CID 171343515) is 8-[(1R,4R,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]octanoic acid.
What is the SMILES notation for 8-[(1R,4R,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]octanoic acid?
The canonical SMILES for 8-[(1R,4R,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]octanoic acid is C[C@H]1/C=C/[C@H]2OC(C)(C)O[C@H]2C(=O)O[C@H](CCCCCCCC(=O)O)[C@@H](C)CCC1.
What is the InChIKey of 8-[(1R,4R,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]octanoic acid?
The InChIKey is STSHRTKOPFMPCS-YWCMLPBGSA-N. The full InChI is InChI=1S/C24H40O6/c1-17-11-10-12-18(2)19(13-8-6-5-7-9-14-21(25)26)28-23(27)22-20(16-15-17)29-24(3,4)30-22/h15-20,22H,5-14H2,1-4H3,(H,25,26)/b16-15+/t17-,18+,19-,20-,22-/m1/s1.
What are the key properties of 8-[(1R,4R,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]octanoic acid?
8-[(1R,4R,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]octanoic acid has a molecular weight of 424.58 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R,4R,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]octanoic acid is sourced from PubChem (CID 171343515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).