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

C27H38O6 — CID 155556469

IUPAC5-[3-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]phenyl]pentanoic acid
SMILESC[C@H]1/C=C/[C@H]2OC(C)(C)O[C@H]2C(=O)O[C@H](c2cccc(CCCCC(=O)O)c2)[C@@H](C)CCC1
InChIInChI=1S/C27H38O6/c1-18-9-7-10-19(2)24(21-13-8-12-20(17-21)11-5-6-14-23(28)29)31-26(30)25-22(16-15-18)32-27(3,4)33-25/h8,12-13,15-19,22,24-25H,5-7,9-11,14H2,1-4H3,(H,28,29)/b16-15+/t18-,19+,22-,24+,25-/m1/s1
InChIKeyNJVOQXXHYGYWBY-ROWKGEAZSA-N
MW458.60 g/mol
LogP5.60
Rot. Bonds6

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

5-[3-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]phenyl]pentanoic acid (PubChem CID 155556469) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is 5-[3-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[3-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]phenyl]pentanoic acid
PubChem CID155556469
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Name5-[3-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]phenyl]pentanoic acid
SMILESC[C@H]1/C=C/[C@H]2OC(C)(C)O[C@H]2C(=O)O[C@H](c2cccc(CCCCC(=O)O)c2)[C@@H](C)CCC1
InChIInChI=1S/C27H38O6/c1-18-9-7-10-19(2)24(21-13-8-12-20(17-21)11-5-6-14-23(28)29)31-26(30)25-22(16-15-18)32-27(3,4)33-25/h8,12-13,15-19,22,24-25H,5-7,9-11,14H2,1-4H3,(H,28,29)/b16-15+/t18-,19+,22-,24+,25-/m1/s1
InChIKeyNJVOQXXHYGYWBY-ROWKGEAZSA-N
XLogP5.60
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.60
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 5-[3-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]phenyl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]phenyl]pentanoic acid?
The IUPAC name of 5-[3-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]phenyl]pentanoic acid (CID 155556469) is 5-[3-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]phenyl]pentanoic acid.
What is the SMILES notation for 5-[3-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]phenyl]pentanoic acid?
The canonical SMILES for 5-[3-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]phenyl]pentanoic acid is C[C@H]1/C=C/[C@H]2OC(C)(C)O[C@H]2C(=O)O[C@H](c2cccc(CCCCC(=O)O)c2)[C@@H](C)CCC1.
What is the InChIKey of 5-[3-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]phenyl]pentanoic acid?
The InChIKey is NJVOQXXHYGYWBY-ROWKGEAZSA-N. The full InChI is InChI=1S/C27H38O6/c1-18-9-7-10-19(2)24(21-13-8-12-20(17-21)11-5-6-14-23(28)29)31-26(30)25-22(16-15-18)32-27(3,4)33-25/h8,12-13,15-19,22,24-25H,5-7,9-11,14H2,1-4H3,(H,28,29)/b16-15+/t18-,19+,22-,24+,25-/m1/s1.
What are the key properties of 5-[3-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]phenyl]pentanoic acid?
5-[3-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]phenyl]pentanoic acid has a molecular weight of 458.60 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]phenyl]pentanoic acid is sourced from PubChem (CID 155556469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).