(1R,6S,9R)-6,10,10-trimethyl-2-(3-methylbutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene

C19H32O — CID 15512991

IUPAC(1R,6S,9R)-6,10,10-trimethyl-2-(3-methylbutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
SMILESCC(C)CCC1=CCC[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C
InChIInChI=1S/C19H32O/c1-14(2)8-9-15-7-6-11-18(5)12-10-16-13-19(15,18)20-17(16,3)4/h7,14,16H,6,8-13H2,1-5H3/t16-,18+,19+/m1/s1
InChIKeyTVCCIPIDKXCSEE-NEWSRXKRSA-N
MW276.46 g/mol
LogP5.50
Rot. Bonds3

About (1R,6S,9R)-6,10,10-trimethyl-2-(3-methylbutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene

(1R,6S,9R)-6,10,10-trimethyl-2-(3-methylbutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene (PubChem CID 15512991) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is (1R,6S,9R)-6,10,10-trimethyl-2-(3-methylbutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene.

Molecular Properties

Compound Name(1R,6S,9R)-6,10,10-trimethyl-2-(3-methylbutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
PubChem CID15512991
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name(1R,6S,9R)-6,10,10-trimethyl-2-(3-methylbutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
SMILESCC(C)CCC1=CCC[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C
InChIInChI=1S/C19H32O/c1-14(2)8-9-15-7-6-11-18(5)12-10-16-13-19(15,18)20-17(16,3)4/h7,14,16H,6,8-13H2,1-5H3/t16-,18+,19+/m1/s1
InChIKeyTVCCIPIDKXCSEE-NEWSRXKRSA-N
XLogP5.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,9R)-6,10,10-trimethyl-2-(3-methylbutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?
The IUPAC name of (1R,6S,9R)-6,10,10-trimethyl-2-(3-methylbutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene (CID 15512991) is (1R,6S,9R)-6,10,10-trimethyl-2-(3-methylbutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene.
What is the SMILES notation for (1R,6S,9R)-6,10,10-trimethyl-2-(3-methylbutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?
The canonical SMILES for (1R,6S,9R)-6,10,10-trimethyl-2-(3-methylbutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene is CC(C)CCC1=CCC[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C.
What is the InChIKey of (1R,6S,9R)-6,10,10-trimethyl-2-(3-methylbutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?
The InChIKey is TVCCIPIDKXCSEE-NEWSRXKRSA-N. The full InChI is InChI=1S/C19H32O/c1-14(2)8-9-15-7-6-11-18(5)12-10-16-13-19(15,18)20-17(16,3)4/h7,14,16H,6,8-13H2,1-5H3/t16-,18+,19+/m1/s1.
What are the key properties of (1R,6S,9R)-6,10,10-trimethyl-2-(3-methylbutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?
(1R,6S,9R)-6,10,10-trimethyl-2-(3-methylbutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene has a molecular weight of 276.46 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,9R)-6,10,10-trimethyl-2-(3-methylbutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene is sourced from PubChem (CID 15512991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).