6-butyl-3-[(3S,4S)-2,6-dimethyl-1-azaspiro[2.5]octa-1,5-dien-4-yl]-2,4-dihydroxybenzoic acid

C20H25NO4 — CID 166714687

IUPAC6-butyl-3-[(3S,4S)-2,6-dimethyl-1-azaspiro[2.5]octa-1,5-dien-4-yl]-2,4-dihydroxybenzoic acid
SMILESCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@]23N=C3C)c(O)c1C(=O)O
InChIInChI=1S/C20H25NO4/c1-4-5-6-13-10-15(22)17(18(23)16(13)19(24)25)14-9-11(2)7-8-20(14)12(3)21-20/h9-10,14,22-23H,4-8H2,1-3H3,(H,24,25)/t14-,20+/m0/s1
InChIKeyDRKADJSYGIKHDP-VBKZILBWSA-N
MW343.42 g/mol
LogP4.18
Rot. Bonds5

About 6-butyl-3-[(3S,4S)-2,6-dimethyl-1-azaspiro[2.5]octa-1,5-dien-4-yl]-2,4-dihydroxybenzoic acid

6-butyl-3-[(3S,4S)-2,6-dimethyl-1-azaspiro[2.5]octa-1,5-dien-4-yl]-2,4-dihydroxybenzoic acid (PubChem CID 166714687) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 6-butyl-3-[(3S,4S)-2,6-dimethyl-1-azaspiro[2.5]octa-1,5-dien-4-yl]-2,4-dihydroxybenzoic acid.

Molecular Properties

Compound Name6-butyl-3-[(3S,4S)-2,6-dimethyl-1-azaspiro[2.5]octa-1,5-dien-4-yl]-2,4-dihydroxybenzoic acid
PubChem CID166714687
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name6-butyl-3-[(3S,4S)-2,6-dimethyl-1-azaspiro[2.5]octa-1,5-dien-4-yl]-2,4-dihydroxybenzoic acid
SMILESCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@]23N=C3C)c(O)c1C(=O)O
InChIInChI=1S/C20H25NO4/c1-4-5-6-13-10-15(22)17(18(23)16(13)19(24)25)14-9-11(2)7-8-20(14)12(3)21-20/h9-10,14,22-23H,4-8H2,1-3H3,(H,24,25)/t14-,20+/m0/s1
InChIKeyDRKADJSYGIKHDP-VBKZILBWSA-N
XLogP4.18
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167210425
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 5315658
2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 167689119
6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 154673207
cyclopentanamine;N-cyclopentyl-2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 167656101
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid
CID 172516482
5-butyl-2,3-dihydroxyterephthalic acid
CID 23223961
carbanide;chloroplatinum;bis(2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid);bis(propan-2-ylazanide)
CID 165154322
2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methylbutane;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 145383676
2,4-dihydroxy-6-pentyl-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid
CID 170366459
methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
CID 135244511
4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 155570367

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-[(3S,4S)-2,6-dimethyl-1-azaspiro[2.5]octa-1,5-dien-4-yl]-2,4-dihydroxybenzoic acid?
The IUPAC name of 6-butyl-3-[(3S,4S)-2,6-dimethyl-1-azaspiro[2.5]octa-1,5-dien-4-yl]-2,4-dihydroxybenzoic acid (CID 166714687) is 6-butyl-3-[(3S,4S)-2,6-dimethyl-1-azaspiro[2.5]octa-1,5-dien-4-yl]-2,4-dihydroxybenzoic acid.
What is the SMILES notation for 6-butyl-3-[(3S,4S)-2,6-dimethyl-1-azaspiro[2.5]octa-1,5-dien-4-yl]-2,4-dihydroxybenzoic acid?
The canonical SMILES for 6-butyl-3-[(3S,4S)-2,6-dimethyl-1-azaspiro[2.5]octa-1,5-dien-4-yl]-2,4-dihydroxybenzoic acid is CCCCc1cc(O)c([C@@H]2C=C(C)CC[C@]23N=C3C)c(O)c1C(=O)O.
What is the InChIKey of 6-butyl-3-[(3S,4S)-2,6-dimethyl-1-azaspiro[2.5]octa-1,5-dien-4-yl]-2,4-dihydroxybenzoic acid?
The InChIKey is DRKADJSYGIKHDP-VBKZILBWSA-N. The full InChI is InChI=1S/C20H25NO4/c1-4-5-6-13-10-15(22)17(18(23)16(13)19(24)25)14-9-11(2)7-8-20(14)12(3)21-20/h9-10,14,22-23H,4-8H2,1-3H3,(H,24,25)/t14-,20+/m0/s1.
What are the key properties of 6-butyl-3-[(3S,4S)-2,6-dimethyl-1-azaspiro[2.5]octa-1,5-dien-4-yl]-2,4-dihydroxybenzoic acid?
6-butyl-3-[(3S,4S)-2,6-dimethyl-1-azaspiro[2.5]octa-1,5-dien-4-yl]-2,4-dihydroxybenzoic acid has a molecular weight of 343.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-[(3S,4S)-2,6-dimethyl-1-azaspiro[2.5]octa-1,5-dien-4-yl]-2,4-dihydroxybenzoic acid is sourced from PubChem (CID 166714687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).