(3aR,5E)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,11,12-octahydrocyclopenta[11]annulen-10-ylium

C20H33+ — CID 101486972

IUPAC(3aR,5E)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,11,12-octahydrocyclopenta[11]annulen-10-ylium
SMILESC/C1=C\C[C@@]2(C)CCC(C(C)C)=C2CC[C+](C)CCC1
InChIInChI=1S/C20H33/c1-15(2)18-12-14-20(5)13-11-17(4)8-6-7-16(3)9-10-19(18)20/h11,15H,6-10,12-14H2,1-5H3/q+1/b17-11+/t20-/m0/s1
InChIKeyIOUXUFMGEHFGBO-KDMTZKAISA-N
MW273.48 g/mol
LogP6.63
Rot. Bonds1

About (3aR,5E)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,11,12-octahydrocyclopenta[11]annulen-10-ylium

(3aR,5E)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,11,12-octahydrocyclopenta[11]annulen-10-ylium (PubChem CID 101486972) has the molecular formula C20H33+ and a molecular weight of 273.48 g/mol. Its IUPAC name is (3aR,5E)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,11,12-octahydrocyclopenta[11]annulen-10-ylium.

Molecular Properties

Compound Name(3aR,5E)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,11,12-octahydrocyclopenta[11]annulen-10-ylium
PubChem CID101486972
Molecular FormulaC20H33+
Molecular Weight273.48 g/mol
Exact Mass273.26
IUPAC Name(3aR,5E)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,11,12-octahydrocyclopenta[11]annulen-10-ylium
SMILESC/C1=C\C[C@@]2(C)CCC(C(C)C)=C2CC[C+](C)CCC1
InChIInChI=1S/C20H33/c1-15(2)18-12-14-20(5)13-11-17(4)8-6-7-16(3)9-10-19(18)20/h11,15H,6-10,12-14H2,1-5H3/q+1/b17-11+/t20-/m0/s1
InChIKeyIOUXUFMGEHFGBO-KDMTZKAISA-N
XLogP6.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.48
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 102405206
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(1R,3E,7E)-1,5,5,8-tetramethylcycloundeca-3,7-dien-1-ol
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(3aR,8aR)-6,8a-dimethyl-1,2,3,4,5,8-hexahydroazulen-3a-ol
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(1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate
CID 20535912
diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate
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4-(fluoromethyl)-1,4-dimethylcyclohexene
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Frequently Asked Questions

What is the IUPAC name of (3aR,5E)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,11,12-octahydrocyclopenta[11]annulen-10-ylium?
The IUPAC name of (3aR,5E)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,11,12-octahydrocyclopenta[11]annulen-10-ylium (CID 101486972) is (3aR,5E)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,11,12-octahydrocyclopenta[11]annulen-10-ylium.
What is the SMILES notation for (3aR,5E)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,11,12-octahydrocyclopenta[11]annulen-10-ylium?
The canonical SMILES for (3aR,5E)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,11,12-octahydrocyclopenta[11]annulen-10-ylium is C/C1=C\C[C@@]2(C)CCC(C(C)C)=C2CC[C+](C)CCC1.
What is the InChIKey of (3aR,5E)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,11,12-octahydrocyclopenta[11]annulen-10-ylium?
The InChIKey is IOUXUFMGEHFGBO-KDMTZKAISA-N. The full InChI is InChI=1S/C20H33/c1-15(2)18-12-14-20(5)13-11-17(4)8-6-7-16(3)9-10-19(18)20/h11,15H,6-10,12-14H2,1-5H3/q+1/b17-11+/t20-/m0/s1.
What are the key properties of (3aR,5E)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,11,12-octahydrocyclopenta[11]annulen-10-ylium?
(3aR,5E)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,11,12-octahydrocyclopenta[11]annulen-10-ylium has a molecular weight of 273.48 g/mol, XLogP of 6.63, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5E)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,11,12-octahydrocyclopenta[11]annulen-10-ylium is sourced from PubChem (CID 101486972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).