4-(2,6-diazaspiro[3.3]heptan-2-ylsulfonyl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol

C26H40N2O4S — CID 156744278

IUPAC4-(2,6-diazaspiro[3.3]heptan-2-ylsulfonyl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1S(=O)(=O)N1CC2(CNC2)C1
InChIInChI=1S/C26H40N2O4S/c1-5-6-7-11-21-14-23(29)22(13-12-20(4)10-8-9-19(2)3)24(30)25(21)33(31,32)28-17-26(18-28)15-27-16-26/h9,12,14,27,29-30H,5-8,10-11,13,15-18H2,1-4H3
InChIKeyQHLJNWIWENWBTM-UHFFFAOYSA-N
MW476.68 g/mol
LogP4.66
Rot. Bonds11

About 4-(2,6-diazaspiro[3.3]heptan-2-ylsulfonyl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol

4-(2,6-diazaspiro[3.3]heptan-2-ylsulfonyl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol (PubChem CID 156744278) has the molecular formula C26H40N2O4S and a molecular weight of 476.68 g/mol. Its IUPAC name is 4-(2,6-diazaspiro[3.3]heptan-2-ylsulfonyl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name4-(2,6-diazaspiro[3.3]heptan-2-ylsulfonyl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol
PubChem CID156744278
Molecular FormulaC26H40N2O4S
Molecular Weight476.68 g/mol
Exact Mass476.27
IUPAC Name4-(2,6-diazaspiro[3.3]heptan-2-ylsulfonyl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1S(=O)(=O)N1CC2(CNC2)C1
InChIInChI=1S/C26H40N2O4S/c1-5-6-7-11-21-14-23(29)22(13-12-20(4)10-8-9-19(2)3)24(30)25(21)33(31,32)28-17-26(18-28)15-27-16-26/h9,12,14,27,29-30H,5-8,10-11,13,15-18H2,1-4H3
InChIKeyQHLJNWIWENWBTM-UHFFFAOYSA-N
XLogP4.66
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.68
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-3-oxobutanamide
CID 156744302
4-[2-(dimethylamino)ethylsulfonyl]-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol
CID 156744356
4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol
CID 156744286
calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 71508899
4-(2-azaspiro[3.3]heptan-2-ylsulfanyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol
CID 156744330
N-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfonyloxetane-2-carboxamide
CID 168737582
N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-2-(1,3-thiazol-2-yl)acetamide
CID 156744341
6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid
CID 142464474
4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanylamino]-4-oxobutanoic acid
CID 156744317
2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167708761
methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate
CID 172871958
2-(3,7-dimethylocta-2,6-dienyl)-4-(2-methylpyrazol-3-yl)-5-pentylbenzene-1,3-diol
CID 167430945

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-diazaspiro[3.3]heptan-2-ylsulfonyl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol?
The IUPAC name of 4-(2,6-diazaspiro[3.3]heptan-2-ylsulfonyl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol (CID 156744278) is 4-(2,6-diazaspiro[3.3]heptan-2-ylsulfonyl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol.
What is the SMILES notation for 4-(2,6-diazaspiro[3.3]heptan-2-ylsulfonyl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol?
The canonical SMILES for 4-(2,6-diazaspiro[3.3]heptan-2-ylsulfonyl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol is CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1S(=O)(=O)N1CC2(CNC2)C1.
What is the InChIKey of 4-(2,6-diazaspiro[3.3]heptan-2-ylsulfonyl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol?
The InChIKey is QHLJNWIWENWBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O4S/c1-5-6-7-11-21-14-23(29)22(13-12-20(4)10-8-9-19(2)3)24(30)25(21)33(31,32)28-17-26(18-28)15-27-16-26/h9,12,14,27,29-30H,5-8,10-11,13,15-18H2,1-4H3.
What are the key properties of 4-(2,6-diazaspiro[3.3]heptan-2-ylsulfonyl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol?
4-(2,6-diazaspiro[3.3]heptan-2-ylsulfonyl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol has a molecular weight of 476.68 g/mol, XLogP of 4.66, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-diazaspiro[3.3]heptan-2-ylsulfonyl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 156744278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).