4,6-bis(2,2-dimethylpropyl)-2-(2-methylbutyl)-5,6-dihydro-4H-cyclopenta[c]pyrrole-1,3-diol

C22H39NO2 — CID 123580125

IUPAC4,6-bis(2,2-dimethylpropyl)-2-(2-methylbutyl)-5,6-dihydro-4H-cyclopenta[c]pyrrole-1,3-diol
SMILESCCC(C)Cn1c(O)c2c(c1O)C(CC(C)(C)C)CC2CC(C)(C)C
InChIInChI=1S/C22H39NO2/c1-9-14(2)13-23-19(24)17-15(11-21(3,4)5)10-16(12-22(6,7)8)18(17)20(23)25/h14-16,24-25H,9-13H2,1-8H3
InChIKeyGIHLCTBMBQICEP-UHFFFAOYSA-N
MW349.56 g/mol
LogP6.39
Rot. Bonds5

About 4,6-bis(2,2-dimethylpropyl)-2-(2-methylbutyl)-5,6-dihydro-4H-cyclopenta[c]pyrrole-1,3-diol

4,6-bis(2,2-dimethylpropyl)-2-(2-methylbutyl)-5,6-dihydro-4H-cyclopenta[c]pyrrole-1,3-diol (PubChem CID 123580125) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is 4,6-bis(2,2-dimethylpropyl)-2-(2-methylbutyl)-5,6-dihydro-4H-cyclopenta[c]pyrrole-1,3-diol.

Molecular Properties

Compound Name4,6-bis(2,2-dimethylpropyl)-2-(2-methylbutyl)-5,6-dihydro-4H-cyclopenta[c]pyrrole-1,3-diol
PubChem CID123580125
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Name4,6-bis(2,2-dimethylpropyl)-2-(2-methylbutyl)-5,6-dihydro-4H-cyclopenta[c]pyrrole-1,3-diol
SMILESCCC(C)Cn1c(O)c2c(c1O)C(CC(C)(C)C)CC2CC(C)(C)C
InChIInChI=1S/C22H39NO2/c1-9-14(2)13-23-19(24)17-15(11-21(3,4)5)10-16(12-22(6,7)8)18(17)20(23)25/h14-16,24-25H,9-13H2,1-8H3
InChIKeyGIHLCTBMBQICEP-UHFFFAOYSA-N
XLogP6.39
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4,6-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl sulfite
CID 53681508
1,7,8,9,10-Pentamethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54172418
4-Hydroxy-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90980669
2-Octadecyl-4,7-dihydroisoindole-1,3-diol
CID 53636654
4-[2-[3,5-Dihydroxy-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]ethyl]-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53654153
4-(2-Ethylheptyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53684006
4-Octan-3-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53714096
4-(2-Ethylhexyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53715431
4-Pent-4-en-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53751710
4-[6-(3,5-Dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53805122
4-Hepta-1,6-dien-4-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53835179
1,4-Bis(prop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53849922

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(2,2-dimethylpropyl)-2-(2-methylbutyl)-5,6-dihydro-4H-cyclopenta[c]pyrrole-1,3-diol?
The IUPAC name of 4,6-bis(2,2-dimethylpropyl)-2-(2-methylbutyl)-5,6-dihydro-4H-cyclopenta[c]pyrrole-1,3-diol (CID 123580125) is 4,6-bis(2,2-dimethylpropyl)-2-(2-methylbutyl)-5,6-dihydro-4H-cyclopenta[c]pyrrole-1,3-diol.
What is the SMILES notation for 4,6-bis(2,2-dimethylpropyl)-2-(2-methylbutyl)-5,6-dihydro-4H-cyclopenta[c]pyrrole-1,3-diol?
The canonical SMILES for 4,6-bis(2,2-dimethylpropyl)-2-(2-methylbutyl)-5,6-dihydro-4H-cyclopenta[c]pyrrole-1,3-diol is CCC(C)Cn1c(O)c2c(c1O)C(CC(C)(C)C)CC2CC(C)(C)C.
What is the InChIKey of 4,6-bis(2,2-dimethylpropyl)-2-(2-methylbutyl)-5,6-dihydro-4H-cyclopenta[c]pyrrole-1,3-diol?
The InChIKey is GIHLCTBMBQICEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO2/c1-9-14(2)13-23-19(24)17-15(11-21(3,4)5)10-16(12-22(6,7)8)18(17)20(23)25/h14-16,24-25H,9-13H2,1-8H3.
What are the key properties of 4,6-bis(2,2-dimethylpropyl)-2-(2-methylbutyl)-5,6-dihydro-4H-cyclopenta[c]pyrrole-1,3-diol?
4,6-bis(2,2-dimethylpropyl)-2-(2-methylbutyl)-5,6-dihydro-4H-cyclopenta[c]pyrrole-1,3-diol has a molecular weight of 349.56 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(2,2-dimethylpropyl)-2-(2-methylbutyl)-5,6-dihydro-4H-cyclopenta[c]pyrrole-1,3-diol is sourced from PubChem (CID 123580125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).