[(1S,2S,5S,8R)-2,6,8-trimethyl-5-tricyclo[6.3.0.01,5]undec-6-enyl]methyl 3-methylbutanoate

C20H32O2 — CID 163020551

IUPAC[(1S,2S,5S,8R)-2,6,8-trimethyl-5-tricyclo[6.3.0.01,5]undec-6-enyl]methyl 3-methylbutanoate
SMILESCC1=C[C@@]2(C)CCC[C@]23[C@@H](C)CC[C@]13COC(=O)CC(C)C
InChIInChI=1S/C20H32O2/c1-14(2)11-17(21)22-13-19-10-7-15(3)20(19)9-6-8-18(20,5)12-16(19)4/h12,14-15H,6-11,13H2,1-5H3/t15-,18+,19-,20-/m0/s1
InChIKeyYVXQZEXPEQPMCZ-LDTOTXGLSA-N
MW304.47 g/mol
LogP5.13
Rot. Bonds4

About [(1S,2S,5S,8R)-2,6,8-trimethyl-5-tricyclo[6.3.0.01,5]undec-6-enyl]methyl 3-methylbutanoate

[(1S,2S,5S,8R)-2,6,8-trimethyl-5-tricyclo[6.3.0.01,5]undec-6-enyl]methyl 3-methylbutanoate (PubChem CID 163020551) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is [(1S,2S,5S,8R)-2,6,8-trimethyl-5-tricyclo[6.3.0.01,5]undec-6-enyl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[(1S,2S,5S,8R)-2,6,8-trimethyl-5-tricyclo[6.3.0.01,5]undec-6-enyl]methyl 3-methylbutanoate
PubChem CID163020551
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name[(1S,2S,5S,8R)-2,6,8-trimethyl-5-tricyclo[6.3.0.01,5]undec-6-enyl]methyl 3-methylbutanoate
SMILESCC1=C[C@@]2(C)CCC[C@]23[C@@H](C)CC[C@]13COC(=O)CC(C)C
InChIInChI=1S/C20H32O2/c1-14(2)11-17(21)22-13-19-10-7-15(3)20(19)9-6-8-18(20,5)12-16(19)4/h12,14-15H,6-11,13H2,1-5H3/t15-,18+,19-,20-/m0/s1
InChIKeyYVXQZEXPEQPMCZ-LDTOTXGLSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.13
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,2S,5S,8R)-2,6,8-trimethyl-5-tricyclo[6.3.0.01,5]undec-6-enyl]methyl 3-methylbutanoate?
The IUPAC name of [(1S,2S,5S,8R)-2,6,8-trimethyl-5-tricyclo[6.3.0.01,5]undec-6-enyl]methyl 3-methylbutanoate (CID 163020551) is [(1S,2S,5S,8R)-2,6,8-trimethyl-5-tricyclo[6.3.0.01,5]undec-6-enyl]methyl 3-methylbutanoate.
What is the SMILES notation for [(1S,2S,5S,8R)-2,6,8-trimethyl-5-tricyclo[6.3.0.01,5]undec-6-enyl]methyl 3-methylbutanoate?
The canonical SMILES for [(1S,2S,5S,8R)-2,6,8-trimethyl-5-tricyclo[6.3.0.01,5]undec-6-enyl]methyl 3-methylbutanoate is CC1=C[C@@]2(C)CCC[C@]23[C@@H](C)CC[C@]13COC(=O)CC(C)C.
What is the InChIKey of [(1S,2S,5S,8R)-2,6,8-trimethyl-5-tricyclo[6.3.0.01,5]undec-6-enyl]methyl 3-methylbutanoate?
The InChIKey is YVXQZEXPEQPMCZ-LDTOTXGLSA-N. The full InChI is InChI=1S/C20H32O2/c1-14(2)11-17(21)22-13-19-10-7-15(3)20(19)9-6-8-18(20,5)12-16(19)4/h12,14-15H,6-11,13H2,1-5H3/t15-,18+,19-,20-/m0/s1.
What are the key properties of [(1S,2S,5S,8R)-2,6,8-trimethyl-5-tricyclo[6.3.0.01,5]undec-6-enyl]methyl 3-methylbutanoate?
[(1S,2S,5S,8R)-2,6,8-trimethyl-5-tricyclo[6.3.0.01,5]undec-6-enyl]methyl 3-methylbutanoate has a molecular weight of 304.47 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,8R)-2,6,8-trimethyl-5-tricyclo[6.3.0.01,5]undec-6-enyl]methyl 3-methylbutanoate is sourced from PubChem (CID 163020551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).