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

C20H32 — CID 101297699

IUPAC(1R,4R,9R,10R,12S)-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+/m0/s1
InChIKeyLFRRHLVVLXYROS-YQXATGRUSA-N
MW272.48 g/mol
LogP5.98
Rot. Bonds

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

(1R,4R,9R,10R,12S)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane (PubChem CID 101297699) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (1R,4R,9R,10R,12S)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane.

Molecular Properties

Compound Name(1R,4R,9R,10R,12S)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane
PubChem CID101297699
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(1R,4R,9R,10R,12S)-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+/m0/s1
InChIKeyLFRRHLVVLXYROS-YQXATGRUSA-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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Frequently Asked Questions

What is the IUPAC name of (1R,4R,9R,10R,12S)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane?
The IUPAC name of (1R,4R,9R,10R,12S)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane (CID 101297699) is (1R,4R,9R,10R,12S)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane.
What is the SMILES notation for (1R,4R,9R,10R,12S)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane?
The canonical SMILES for (1R,4R,9R,10R,12S)-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 (1R,4R,9R,10R,12S)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane?
The InChIKey is LFRRHLVVLXYROS-YQXATGRUSA-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+/m0/s1.
What are the key properties of (1R,4R,9R,10R,12S)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane?
(1R,4R,9R,10R,12S)-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 (1R,4R,9R,10R,12S)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane is sourced from PubChem (CID 101297699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).