[(1S,2R,5S,6S,7S)-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undec-8-enyl]methyl acetate

C17H26O2 — CID 162988032

IUPAC[(1S,2R,5S,6S,7S)-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undec-8-enyl]methyl acetate
SMILESCC(=O)OC[C@]1(C)[C@H]2CC[C@@H](C)[C@@]23CC=C(C)[C@@H]1C3
InChIInChI=1S/C17H26O2/c1-11-7-8-17-9-14(11)16(4,10-19-13(3)18)15(17)6-5-12(17)2/h7,12,14-15H,5-6,8-10H2,1-4H3/t12-,14+,15-,16+,17+/m1/s1
InChIKeyKXXPDJVJYDZZOJ-SOKJMZBUSA-N
MW262.39 g/mol
LogP3.96
Rot. Bonds2

About [(1S,2R,5S,6S,7S)-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undec-8-enyl]methyl acetate

[(1S,2R,5S,6S,7S)-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undec-8-enyl]methyl acetate (PubChem CID 162988032) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(1S,2R,5S,6S,7S)-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undec-8-enyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,5S,6S,7S)-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undec-8-enyl]methyl acetate
PubChem CID162988032
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(1S,2R,5S,6S,7S)-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undec-8-enyl]methyl acetate
SMILESCC(=O)OC[C@]1(C)[C@H]2CC[C@@H](C)[C@@]23CC=C(C)[C@@H]1C3
InChIInChI=1S/C17H26O2/c1-11-7-8-17-9-14(11)16(4,10-19-13(3)18)15(17)6-5-12(17)2/h7,12,14-15H,5-6,8-10H2,1-4H3/t12-,14+,15-,16+,17+/m1/s1
InChIKeyKXXPDJVJYDZZOJ-SOKJMZBUSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(1S,2R,5S,6S,7S)-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undec-8-enyl]methyl acetate?
The IUPAC name of [(1S,2R,5S,6S,7S)-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undec-8-enyl]methyl acetate (CID 162988032) is [(1S,2R,5S,6S,7S)-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undec-8-enyl]methyl acetate.
What is the SMILES notation for [(1S,2R,5S,6S,7S)-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undec-8-enyl]methyl acetate?
The canonical SMILES for [(1S,2R,5S,6S,7S)-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undec-8-enyl]methyl acetate is CC(=O)OC[C@]1(C)[C@H]2CC[C@@H](C)[C@@]23CC=C(C)[C@@H]1C3.
What is the InChIKey of [(1S,2R,5S,6S,7S)-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undec-8-enyl]methyl acetate?
The InChIKey is KXXPDJVJYDZZOJ-SOKJMZBUSA-N. The full InChI is InChI=1S/C17H26O2/c1-11-7-8-17-9-14(11)16(4,10-19-13(3)18)15(17)6-5-12(17)2/h7,12,14-15H,5-6,8-10H2,1-4H3/t12-,14+,15-,16+,17+/m1/s1.
What are the key properties of [(1S,2R,5S,6S,7S)-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undec-8-enyl]methyl acetate?
[(1S,2R,5S,6S,7S)-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undec-8-enyl]methyl acetate has a molecular weight of 262.39 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6S,7S)-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undec-8-enyl]methyl acetate is sourced from PubChem (CID 162988032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).