(1R,5S,6R)-5-(hydroxymethyl)-5,9,10-trimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one

C16H24O2 — CID 134855023

IUPAC(1R,5S,6R)-5-(hydroxymethyl)-5,9,10-trimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one
SMILESCC1=CC(=O)[C@]23CCC(C)[C@]12CCC[C@]3(C)CO
InChIInChI=1S/C16H24O2/c1-11-5-8-16-13(18)9-12(2)15(11,16)7-4-6-14(16,3)10-17/h9,11,17H,4-8,10H2,1-3H3/t11?,14-,15-,16+/m1/s1
InChIKeyVHXFFLHENAJZPL-ABPYZFRZSA-N
MW248.37 g/mol
LogP3.10
Rot. Bonds1

About (1R,5S,6R)-5-(hydroxymethyl)-5,9,10-trimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one

(1R,5S,6R)-5-(hydroxymethyl)-5,9,10-trimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one (PubChem CID 134855023) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (1R,5S,6R)-5-(hydroxymethyl)-5,9,10-trimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one.

Molecular Properties

Compound Name(1R,5S,6R)-5-(hydroxymethyl)-5,9,10-trimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one
PubChem CID134855023
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(1R,5S,6R)-5-(hydroxymethyl)-5,9,10-trimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one
SMILESCC1=CC(=O)[C@]23CCC(C)[C@]12CCC[C@]3(C)CO
InChIInChI=1S/C16H24O2/c1-11-5-8-16-13(18)9-12(2)15(11,16)7-4-6-14(16,3)10-17/h9,11,17H,4-8,10H2,1-3H3/t11?,14-,15-,16+/m1/s1
InChIKeyVHXFFLHENAJZPL-ABPYZFRZSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-5-(hydroxymethyl)-5,9,10-trimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one?
The IUPAC name of (1R,5S,6R)-5-(hydroxymethyl)-5,9,10-trimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one (CID 134855023) is (1R,5S,6R)-5-(hydroxymethyl)-5,9,10-trimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one.
What is the SMILES notation for (1R,5S,6R)-5-(hydroxymethyl)-5,9,10-trimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one?
The canonical SMILES for (1R,5S,6R)-5-(hydroxymethyl)-5,9,10-trimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one is CC1=CC(=O)[C@]23CCC(C)[C@]12CCC[C@]3(C)CO.
What is the InChIKey of (1R,5S,6R)-5-(hydroxymethyl)-5,9,10-trimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one?
The InChIKey is VHXFFLHENAJZPL-ABPYZFRZSA-N. The full InChI is InChI=1S/C16H24O2/c1-11-5-8-16-13(18)9-12(2)15(11,16)7-4-6-14(16,3)10-17/h9,11,17H,4-8,10H2,1-3H3/t11?,14-,15-,16+/m1/s1.
What are the key properties of (1R,5S,6R)-5-(hydroxymethyl)-5,9,10-trimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one?
(1R,5S,6R)-5-(hydroxymethyl)-5,9,10-trimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one has a molecular weight of 248.37 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-5-(hydroxymethyl)-5,9,10-trimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one is sourced from PubChem (CID 134855023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).