(1S,4R,9R,10R,12R)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane

C20H32 — CID 22295346

IUPAC(1S,4R,9R,10R,12R)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane
SMILESC=C1C[C@@]23CC[C@@H]1C[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3
InChIInChI=1S/C20H32/c1-14-13-20-10-6-15(14)12-17(20)19(4)9-5-8-18(2,3)16(19)7-11-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19-,20+/m1/s1
InChIKeyLFRRHLVVLXYROS-VROUVPMXSA-N
MW272.48 g/mol
LogP5.98
Rot. Bonds

About (1S,4R,9R,10R,12R)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane

(1S,4R,9R,10R,12R)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane (PubChem CID 22295346) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (1S,4R,9R,10R,12R)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane.

Molecular Properties

Compound Name(1S,4R,9R,10R,12R)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane
PubChem CID22295346
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(1S,4R,9R,10R,12R)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane
SMILESC=C1C[C@@]23CC[C@@H]1C[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3
InChIInChI=1S/C20H32/c1-14-13-20-10-6-15(14)12-17(20)19(4)9-5-8-18(2,3)16(19)7-11-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19-,20+/m1/s1
InChIKeyLFRRHLVVLXYROS-VROUVPMXSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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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
methane;bis((1R,9R,13R)-5,5,9,13-tetramethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane)
CID 158642735
(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
[(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,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol
CID 162975751
[(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
5,5,9,13-tetramethyl-14-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane
CID 143424296

Frequently Asked Questions

What is the IUPAC name of (1S,4R,9R,10R,12R)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane?
The IUPAC name of (1S,4R,9R,10R,12R)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane (CID 22295346) is (1S,4R,9R,10R,12R)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane.
What is the SMILES notation for (1S,4R,9R,10R,12R)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane?
The canonical SMILES for (1S,4R,9R,10R,12R)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane is C=C1C[C@@]23CC[C@@H]1C[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3.
What is the InChIKey of (1S,4R,9R,10R,12R)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane?
The InChIKey is LFRRHLVVLXYROS-VROUVPMXSA-N. The full InChI is InChI=1S/C20H32/c1-14-13-20-10-6-15(14)12-17(20)19(4)9-5-8-18(2,3)16(19)7-11-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19-,20+/m1/s1.
What are the key properties of (1S,4R,9R,10R,12R)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane?
(1S,4R,9R,10R,12R)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane has a molecular weight of 272.48 g/mol, XLogP of 5.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,9R,10R,12R)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane is sourced from PubChem (CID 22295346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).