(1R,7S,8S,9S,12R)-7,12-dibutyltricyclo[7.2.1.01,5]dodec-5-ene-8,12-diol

C20H34O2 — CID 11044996

IUPAC(1R,7S,8S,9S,12R)-7,12-dibutyltricyclo[7.2.1.01,5]dodec-5-ene-8,12-diol
SMILESCCCC[C@H]1C=C2CCC[C@@]23CC[C@@H]([C@H]1O)[C@]3(O)CCCC
InChIInChI=1S/C20H34O2/c1-3-5-8-15-14-16-9-7-11-19(16)13-10-17(18(15)21)20(19,22)12-6-4-2/h14-15,17-18,21-22H,3-13H2,1-2H3/t15-,17-,18-,19+,20+/m0/s1
InChIKeyYZURHHMLAGCYEI-AEEMCCEDSA-N
MW306.49 g/mol
LogP4.60
Rot. Bonds6

About (1R,7S,8S,9S,12R)-7,12-dibutyltricyclo[7.2.1.01,5]dodec-5-ene-8,12-diol

(1R,7S,8S,9S,12R)-7,12-dibutyltricyclo[7.2.1.01,5]dodec-5-ene-8,12-diol (PubChem CID 11044996) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1R,7S,8S,9S,12R)-7,12-dibutyltricyclo[7.2.1.01,5]dodec-5-ene-8,12-diol.

Molecular Properties

Compound Name(1R,7S,8S,9S,12R)-7,12-dibutyltricyclo[7.2.1.01,5]dodec-5-ene-8,12-diol
PubChem CID11044996
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1R,7S,8S,9S,12R)-7,12-dibutyltricyclo[7.2.1.01,5]dodec-5-ene-8,12-diol
SMILESCCCC[C@H]1C=C2CCC[C@@]23CC[C@@H]([C@H]1O)[C@]3(O)CCCC
InChIInChI=1S/C20H34O2/c1-3-5-8-15-14-16-9-7-11-19(16)13-10-17(18(15)21)20(19,22)12-6-4-2/h14-15,17-18,21-22H,3-13H2,1-2H3/t15-,17-,18-,19+,20+/m0/s1
InChIKeyYZURHHMLAGCYEI-AEEMCCEDSA-N
XLogP4.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.60
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

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(3aS,4S,5R,6S,8aR)-5-[(1S)-1-hydroxy-1,5-dimethyl-hex-4-enyl]-3-methyl-8-methylene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol
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Frequently Asked Questions

What is the IUPAC name of (1R,7S,8S,9S,12R)-7,12-dibutyltricyclo[7.2.1.01,5]dodec-5-ene-8,12-diol?
The IUPAC name of (1R,7S,8S,9S,12R)-7,12-dibutyltricyclo[7.2.1.01,5]dodec-5-ene-8,12-diol (CID 11044996) is (1R,7S,8S,9S,12R)-7,12-dibutyltricyclo[7.2.1.01,5]dodec-5-ene-8,12-diol.
What is the SMILES notation for (1R,7S,8S,9S,12R)-7,12-dibutyltricyclo[7.2.1.01,5]dodec-5-ene-8,12-diol?
The canonical SMILES for (1R,7S,8S,9S,12R)-7,12-dibutyltricyclo[7.2.1.01,5]dodec-5-ene-8,12-diol is CCCC[C@H]1C=C2CCC[C@@]23CC[C@@H]([C@H]1O)[C@]3(O)CCCC.
What is the InChIKey of (1R,7S,8S,9S,12R)-7,12-dibutyltricyclo[7.2.1.01,5]dodec-5-ene-8,12-diol?
The InChIKey is YZURHHMLAGCYEI-AEEMCCEDSA-N. The full InChI is InChI=1S/C20H34O2/c1-3-5-8-15-14-16-9-7-11-19(16)13-10-17(18(15)21)20(19,22)12-6-4-2/h14-15,17-18,21-22H,3-13H2,1-2H3/t15-,17-,18-,19+,20+/m0/s1.
What are the key properties of (1R,7S,8S,9S,12R)-7,12-dibutyltricyclo[7.2.1.01,5]dodec-5-ene-8,12-diol?
(1R,7S,8S,9S,12R)-7,12-dibutyltricyclo[7.2.1.01,5]dodec-5-ene-8,12-diol has a molecular weight of 306.49 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,8S,9S,12R)-7,12-dibutyltricyclo[7.2.1.01,5]dodec-5-ene-8,12-diol is sourced from PubChem (CID 11044996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).