(5E)-bicyclo[8.8.8]hexacos-5-ene-1,10-diol

C26H48O2 — CID 177483439

IUPAC(5E)-bicyclo[8.8.8]hexacos-5-ene-1,10-diol
SMILESOC12CCC/C=C/CCCC(O)(CCCCCCCC1)CCCCCCCC2
InChIInChI=1S/C26H48O2/c27-25-19-13-7-1-2-8-14-20-26(28,23-17-11-5-3-9-15-21-25)24-18-12-6-4-10-16-22-25/h1-2,27-28H,3-24H2/b2-1+
InChIKeyMSZBFJZYSGSCPZ-OWOJBTEDSA-N
MW392.67 g/mol
LogP7.61
Rot. Bonds

About (5E)-bicyclo[8.8.8]hexacos-5-ene-1,10-diol

(5E)-bicyclo[8.8.8]hexacos-5-ene-1,10-diol (PubChem CID 177483439) has the molecular formula C26H48O2 and a molecular weight of 392.67 g/mol. Its IUPAC name is (5E)-bicyclo[8.8.8]hexacos-5-ene-1,10-diol.

Molecular Properties

Compound Name(5E)-bicyclo[8.8.8]hexacos-5-ene-1,10-diol
PubChem CID177483439
Molecular FormulaC26H48O2
Molecular Weight392.67 g/mol
Exact Mass392.37
IUPAC Name(5E)-bicyclo[8.8.8]hexacos-5-ene-1,10-diol
SMILESOC12CCC/C=C/CCCC(O)(CCCCCCCC1)CCCCCCCC2
InChIInChI=1S/C26H48O2/c27-25-19-13-7-1-2-8-14-20-26(28,23-17-11-5-3-9-15-21-25)24-18-12-6-4-10-16-22-25/h1-2,27-28H,3-24H2/b2-1+
InChIKeyMSZBFJZYSGSCPZ-OWOJBTEDSA-N
XLogP7.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[3.3.3]undecane-1,5-diol
CID 5251734
spiro[4.7]dodec-9-ene
CID 173457967
cyclopentadecene
CID 5463009
(1Z,9E,17E)-cyclotetracosa-1,9,17-triene
CID 153422638
(1E)-cyclooctadeca-1,8-diene
CID 173129359
(1E,8E)-cyclotetradeca-1,8-diene
CID 638080
cyclopentadeca-1,7-diene
CID 154173092
(1Z,9E)-cyclooctadeca-1,9-diene
CID 143896650
(7Z)-cyclohexadeca-1,7-diene
CID 173129118
(4Z)-1-hydroxycyclooct-4-ene-1-carboxylic acid
CID 155414778
(1R,6S,9R,11Z)-tricyclo[7.6.0.01,6]pentadeca-3,11-diene-6,9-diol
CID 139182225
(1E,5E)-cyclooctadeca-1,5-diene
CID 143896645

Frequently Asked Questions

What is the IUPAC name of (5E)-bicyclo[8.8.8]hexacos-5-ene-1,10-diol?
The IUPAC name of (5E)-bicyclo[8.8.8]hexacos-5-ene-1,10-diol (CID 177483439) is (5E)-bicyclo[8.8.8]hexacos-5-ene-1,10-diol.
What is the SMILES notation for (5E)-bicyclo[8.8.8]hexacos-5-ene-1,10-diol?
The canonical SMILES for (5E)-bicyclo[8.8.8]hexacos-5-ene-1,10-diol is OC12CCC/C=C/CCCC(O)(CCCCCCCC1)CCCCCCCC2.
What is the InChIKey of (5E)-bicyclo[8.8.8]hexacos-5-ene-1,10-diol?
The InChIKey is MSZBFJZYSGSCPZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C26H48O2/c27-25-19-13-7-1-2-8-14-20-26(28,23-17-11-5-3-9-15-21-25)24-18-12-6-4-10-16-22-25/h1-2,27-28H,3-24H2/b2-1+.
What are the key properties of (5E)-bicyclo[8.8.8]hexacos-5-ene-1,10-diol?
(5E)-bicyclo[8.8.8]hexacos-5-ene-1,10-diol has a molecular weight of 392.67 g/mol, XLogP of 7.61, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-bicyclo[8.8.8]hexacos-5-ene-1,10-diol is sourced from PubChem (CID 177483439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).