3-[(7S)-15-carboxy-7-hydroxy-3,7,11-trimethylhexadeca-2,5,10,14-tetraenyl]-4-hydroxybenzoic acid

C27H36O6 — CID 169492662

IUPAC3-[(7S)-15-carboxy-7-hydroxy-3,7,11-trimethylhexadeca-2,5,10,14-tetraenyl]-4-hydroxybenzoic acid
SMILESCC(=CCc1cc(C(=O)O)ccc1O)CC=C[C@@](C)(O)CCC=C(C)CCC=C(C)C(=O)O
InChIInChI=1S/C27H36O6/c1-19(8-5-11-21(3)25(29)30)9-6-16-27(4,33)17-7-10-20(2)12-13-22-18-23(26(31)32)14-15-24(22)28/h7,9,11-12,14-15,17-18,28,33H,5-6,8,10,13,16H2,1-4H3,(H,29,30)(H,31,32)/t27-/m0/s1
InChIKeyLXJZBWDMDHSMJN-MHZLTWQESA-N
MW456.58 g/mol
LogP5.81
Rot. Bonds13

About 3-[(7S)-15-carboxy-7-hydroxy-3,7,11-trimethylhexadeca-2,5,10,14-tetraenyl]-4-hydroxybenzoic acid

3-[(7S)-15-carboxy-7-hydroxy-3,7,11-trimethylhexadeca-2,5,10,14-tetraenyl]-4-hydroxybenzoic acid (PubChem CID 169492662) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is 3-[(7S)-15-carboxy-7-hydroxy-3,7,11-trimethylhexadeca-2,5,10,14-tetraenyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(7S)-15-carboxy-7-hydroxy-3,7,11-trimethylhexadeca-2,5,10,14-tetraenyl]-4-hydroxybenzoic acid
PubChem CID169492662
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name3-[(7S)-15-carboxy-7-hydroxy-3,7,11-trimethylhexadeca-2,5,10,14-tetraenyl]-4-hydroxybenzoic acid
SMILESCC(=CCc1cc(C(=O)O)ccc1O)CC=C[C@@](C)(O)CCC=C(C)CCC=C(C)C(=O)O
InChIInChI=1S/C27H36O6/c1-19(8-5-11-21(3)25(29)30)9-6-16-27(4,33)17-7-10-20(2)12-13-22-18-23(26(31)32)14-15-24(22)28/h7,9,11-12,14-15,17-18,28,33H,5-6,8,10,13,16H2,1-4H3,(H,29,30)(H,31,32)/t27-/m0/s1
InChIKeyLXJZBWDMDHSMJN-MHZLTWQESA-N
XLogP5.81
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-15-carboxy-7-hydroxy-3,7,11-trimethylhexadeca-2,5,10,14-tetraenyl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[(7S)-15-carboxy-7-hydroxy-3,7,11-trimethylhexadeca-2,5,10,14-tetraenyl]-4-hydroxybenzoic acid (CID 169492662) is 3-[(7S)-15-carboxy-7-hydroxy-3,7,11-trimethylhexadeca-2,5,10,14-tetraenyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[(7S)-15-carboxy-7-hydroxy-3,7,11-trimethylhexadeca-2,5,10,14-tetraenyl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[(7S)-15-carboxy-7-hydroxy-3,7,11-trimethylhexadeca-2,5,10,14-tetraenyl]-4-hydroxybenzoic acid is CC(=CCc1cc(C(=O)O)ccc1O)CC=C[C@@](C)(O)CCC=C(C)CCC=C(C)C(=O)O.
What is the InChIKey of 3-[(7S)-15-carboxy-7-hydroxy-3,7,11-trimethylhexadeca-2,5,10,14-tetraenyl]-4-hydroxybenzoic acid?
The InChIKey is LXJZBWDMDHSMJN-MHZLTWQESA-N. The full InChI is InChI=1S/C27H36O6/c1-19(8-5-11-21(3)25(29)30)9-6-16-27(4,33)17-7-10-20(2)12-13-22-18-23(26(31)32)14-15-24(22)28/h7,9,11-12,14-15,17-18,28,33H,5-6,8,10,13,16H2,1-4H3,(H,29,30)(H,31,32)/t27-/m0/s1.
What are the key properties of 3-[(7S)-15-carboxy-7-hydroxy-3,7,11-trimethylhexadeca-2,5,10,14-tetraenyl]-4-hydroxybenzoic acid?
3-[(7S)-15-carboxy-7-hydroxy-3,7,11-trimethylhexadeca-2,5,10,14-tetraenyl]-4-hydroxybenzoic acid has a molecular weight of 456.58 g/mol, XLogP of 5.81, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-15-carboxy-7-hydroxy-3,7,11-trimethylhexadeca-2,5,10,14-tetraenyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 169492662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).