(1R,9R,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane

C40H64 — CID 167590347

IUPAC(1R,9R,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
SMILESC=C1C[C@@]23CCC4C(C)(C)CCC[C@@]4(C)C2CC[C@@H]1C3.CC1(C)CCC[C@]2(C)C1CC[C@@]13C=C[C@@](C)(CCC12)C3
InChIInChI=1S/2C20H32/c1-17(2)8-5-9-19(4)15(17)7-11-20-13-12-18(3,14-20)10-6-16(19)20;1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12-13,15-16H,5-11,14H2,1-4H3;15-17H,1,5-13H2,2-4H3/t15?,16?,18-,19-,20+;15-,16?,17?,19-,20-/m11/s1
InChIKeyIISFFGMCJUKQNI-ARRSWCJZSA-N
MW544.95 g/mol
LogP11.95
Rot. Bonds

About (1R,9R,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane

(1R,9R,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane (PubChem CID 167590347) has the molecular formula C40H64 and a molecular weight of 544.95 g/mol. Its IUPAC name is (1R,9R,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane.

Molecular Properties

Compound Name(1R,9R,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
PubChem CID167590347
Molecular FormulaC40H64
Molecular Weight544.95 g/mol
Exact Mass544.50
IUPAC Name(1R,9R,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
SMILESC=C1C[C@@]23CCC4C(C)(C)CCC[C@@]4(C)C2CC[C@@H]1C3.CC1(C)CCC[C@]2(C)C1CC[C@@]13C=C[C@@](C)(CCC12)C3
InChIInChI=1S/2C20H32/c1-17(2)8-5-9-19(4)15(17)7-11-20-13-12-18(3,14-20)10-6-16(19)20;1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12-13,15-16H,5-11,14H2,1-4H3;15-17H,1,5-13H2,2-4H3/t15?,16?,18-,19-,20+;15-,16?,17?,19-,20-/m11/s1
InChIKeyIISFFGMCJUKQNI-ARRSWCJZSA-N
XLogP11.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.95
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1R,9R,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane with MolForge

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Related Compounds

(1S,9R,10R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 16667389
(1R,4R,9S,10R,13S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 59445821
5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 520687
buta-1,3-diene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 143402322
[(4S,10R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 59284389
5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 529648
[(1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanetriol
CID 177386264
(4S,5R,9S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 25199817
[(1R,5R,9S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol
CID 23872146
(1S,4R,9R,10R,12R)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane
CID 22295346
(1R,4S,9S,10S,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one
CID 90946998
1-[(1S,5R,9S,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]prop-2-en-1-ol
CID 123970168

Frequently Asked Questions

What is the IUPAC name of (1R,9R,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane?
The IUPAC name of (1R,9R,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane (CID 167590347) is (1R,9R,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane.
What is the SMILES notation for (1R,9R,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane?
The canonical SMILES for (1R,9R,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane is C=C1C[C@@]23CCC4C(C)(C)CCC[C@@]4(C)C2CC[C@@H]1C3.CC1(C)CCC[C@]2(C)C1CC[C@@]13C=C[C@@](C)(CCC12)C3.
What is the InChIKey of (1R,9R,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane?
The InChIKey is IISFFGMCJUKQNI-ARRSWCJZSA-N. The full InChI is InChI=1S/2C20H32/c1-17(2)8-5-9-19(4)15(17)7-11-20-13-12-18(3,14-20)10-6-16(19)20;1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12-13,15-16H,5-11,14H2,1-4H3;15-17H,1,5-13H2,2-4H3/t15?,16?,18-,19-,20+;15-,16?,17?,19-,20-/m11/s1.
What are the key properties of (1R,9R,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane?
(1R,9R,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane has a molecular weight of 544.95 g/mol, XLogP of 11.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane is sourced from PubChem (CID 167590347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).