4-hydroxy-3-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(4-hydroxy-3-methylbut-2-enyl)benzoic acid

C22H30O6 — CID 162857360

IUPAC4-hydroxy-3-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(4-hydroxy-3-methylbut-2-enyl)benzoic acid
SMILESCC(=CCc1cc(C(=O)O)cc(CC[C@H](C)C(=O)C=CC(C)(C)O)c1O)CO
InChIInChI=1S/C22H30O6/c1-14(13-23)5-7-16-11-18(21(26)27)12-17(20(16)25)8-6-15(2)19(24)9-10-22(3,4)28/h5,9-12,15,23,25,28H,6-8,13H2,1-4H3,(H,26,27)/t15-/m0/s1
InChIKeyMQIPJISWCOTCGQ-HNNXBMFYSA-N
MW390.48 g/mol
LogP3.04
Rot. Bonds10

About 4-hydroxy-3-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(4-hydroxy-3-methylbut-2-enyl)benzoic acid

4-hydroxy-3-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(4-hydroxy-3-methylbut-2-enyl)benzoic acid (PubChem CID 162857360) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is 4-hydroxy-3-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(4-hydroxy-3-methylbut-2-enyl)benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(4-hydroxy-3-methylbut-2-enyl)benzoic acid
PubChem CID162857360
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name4-hydroxy-3-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(4-hydroxy-3-methylbut-2-enyl)benzoic acid
SMILESCC(=CCc1cc(C(=O)O)cc(CC[C@H](C)C(=O)C=CC(C)(C)O)c1O)CO
InChIInChI=1S/C22H30O6/c1-14(13-23)5-7-16-11-18(21(26)27)12-17(20(16)25)8-6-15(2)19(24)9-10-22(3,4)28/h5,9-12,15,23,25,28H,6-8,13H2,1-4H3,(H,26,27)/t15-/m0/s1
InChIKeyMQIPJISWCOTCGQ-HNNXBMFYSA-N
XLogP3.04
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 4-hydroxy-3-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(4-hydroxy-3-methylbut-2-enyl)benzoic acid?
The IUPAC name of 4-hydroxy-3-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(4-hydroxy-3-methylbut-2-enyl)benzoic acid (CID 162857360) is 4-hydroxy-3-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(4-hydroxy-3-methylbut-2-enyl)benzoic acid.
What is the SMILES notation for 4-hydroxy-3-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(4-hydroxy-3-methylbut-2-enyl)benzoic acid?
The canonical SMILES for 4-hydroxy-3-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(4-hydroxy-3-methylbut-2-enyl)benzoic acid is CC(=CCc1cc(C(=O)O)cc(CC[C@H](C)C(=O)C=CC(C)(C)O)c1O)CO.
What is the InChIKey of 4-hydroxy-3-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(4-hydroxy-3-methylbut-2-enyl)benzoic acid?
The InChIKey is MQIPJISWCOTCGQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H30O6/c1-14(13-23)5-7-16-11-18(21(26)27)12-17(20(16)25)8-6-15(2)19(24)9-10-22(3,4)28/h5,9-12,15,23,25,28H,6-8,13H2,1-4H3,(H,26,27)/t15-/m0/s1.
What are the key properties of 4-hydroxy-3-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(4-hydroxy-3-methylbut-2-enyl)benzoic acid?
4-hydroxy-3-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(4-hydroxy-3-methylbut-2-enyl)benzoic acid has a molecular weight of 390.48 g/mol, XLogP of 3.04, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(4-hydroxy-3-methylbut-2-enyl)benzoic acid is sourced from PubChem (CID 162857360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).