3-[(2S,3R)-2,3-dihydroxy-3,7-dimethyloct-6-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid

C22H32O5 — CID 26183455

IUPAC3-[(2S,3R)-2,3-dihydroxy-3,7-dimethyloct-6-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid
SMILESCC(C)=CCC[C@@](C)(O)[C@@H](O)Cc1cc(C(=O)O)cc(CC=C(C)C)c1O
InChIInChI=1S/C22H32O5/c1-14(2)7-6-10-22(5,27)19(23)13-17-12-18(21(25)26)11-16(20(17)24)9-8-15(3)4/h7-8,11-12,19,23-24,27H,6,9-10,13H2,1-5H3,(H,25,26)/t19-,22+/m0/s1
InChIKeyUOIWBCLMKMGORV-SIKLNZKXSA-N
MW376.49 g/mol
LogP4.00
Rot. Bonds9

About 3-[(2S,3R)-2,3-dihydroxy-3,7-dimethyloct-6-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid

3-[(2S,3R)-2,3-dihydroxy-3,7-dimethyloct-6-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid (PubChem CID 26183455) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 3-[(2S,3R)-2,3-dihydroxy-3,7-dimethyloct-6-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid.

Molecular Properties

Compound Name3-[(2S,3R)-2,3-dihydroxy-3,7-dimethyloct-6-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid
PubChem CID26183455
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name3-[(2S,3R)-2,3-dihydroxy-3,7-dimethyloct-6-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid
SMILESCC(C)=CCC[C@@](C)(O)[C@@H](O)Cc1cc(C(=O)O)cc(CC=C(C)C)c1O
InChIInChI=1S/C22H32O5/c1-14(2)7-6-10-22(5,27)19(23)13-17-12-18(21(25)26)11-16(20(17)24)9-8-15(3)4/h7-8,11-12,19,23-24,27H,6,9-10,13H2,1-5H3,(H,25,26)/t19-,22+/m0/s1
InChIKeyUOIWBCLMKMGORV-SIKLNZKXSA-N
XLogP4.00
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R)-2,3-dihydroxy-3,7-dimethyloct-6-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid?
The IUPAC name of 3-[(2S,3R)-2,3-dihydroxy-3,7-dimethyloct-6-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid (CID 26183455) is 3-[(2S,3R)-2,3-dihydroxy-3,7-dimethyloct-6-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid.
What is the SMILES notation for 3-[(2S,3R)-2,3-dihydroxy-3,7-dimethyloct-6-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid?
The canonical SMILES for 3-[(2S,3R)-2,3-dihydroxy-3,7-dimethyloct-6-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid is CC(C)=CCC[C@@](C)(O)[C@@H](O)Cc1cc(C(=O)O)cc(CC=C(C)C)c1O.
What is the InChIKey of 3-[(2S,3R)-2,3-dihydroxy-3,7-dimethyloct-6-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid?
The InChIKey is UOIWBCLMKMGORV-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H32O5/c1-14(2)7-6-10-22(5,27)19(23)13-17-12-18(21(25)26)11-16(20(17)24)9-8-15(3)4/h7-8,11-12,19,23-24,27H,6,9-10,13H2,1-5H3,(H,25,26)/t19-,22+/m0/s1.
What are the key properties of 3-[(2S,3R)-2,3-dihydroxy-3,7-dimethyloct-6-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid?
3-[(2S,3R)-2,3-dihydroxy-3,7-dimethyloct-6-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid has a molecular weight of 376.49 g/mol, XLogP of 4.00, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-2,3-dihydroxy-3,7-dimethyloct-6-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid is sourced from PubChem (CID 26183455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).