(1S,4S,9S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene

C20H32 — CID 162958680

IUPAC(1S,4S,9S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene
SMILESCC1=C[C@@]23CC[C@H]4C(C)(C)CCC[C@]4(C)C2CC[C@@H]1C3
InChIInChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16+,17?,19+,20-/m1/s1
InChIKeyDQUHDYWUEKWRLN-HVTKSUFJSA-N
MW272.48 g/mol
LogP5.98
Rot. Bonds

About (1S,4S,9S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene

(1S,4S,9S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene (PubChem CID 162958680) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (1S,4S,9S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene.

Molecular Properties

Compound Name(1S,4S,9S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene
PubChem CID162958680
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(1S,4S,9S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene
SMILESCC1=C[C@@]23CC[C@H]4C(C)(C)CCC[C@]4(C)C2CC[C@@H]1C3
InChIInChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16+,17?,19+,20-/m1/s1
InChIKeyDQUHDYWUEKWRLN-HVTKSUFJSA-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

(4S,9S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene
CID 6432491
[(1S,4S,9S,10R,13R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol
CID 162941122
[(1S,4R,9R,10S,13S)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol
CID 44568536
methyl 5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
CID 56664829
6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadec-6-en-13-one
CID 163019708
(1S,4S,5R,9S,10S,13S)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5,14-dicarboxylic acid
CID 165358585
(1S,4S,5S,9S,10S,13S)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 10805381
(4S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-one
CID 135067288
(1R,5S,9R,13S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 162982739
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,9S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene?
The IUPAC name of (1S,4S,9S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene (CID 162958680) is (1S,4S,9S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene.
What is the SMILES notation for (1S,4S,9S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene?
The canonical SMILES for (1S,4S,9S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene is CC1=C[C@@]23CC[C@H]4C(C)(C)CCC[C@]4(C)C2CC[C@@H]1C3.
What is the InChIKey of (1S,4S,9S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene?
The InChIKey is DQUHDYWUEKWRLN-HVTKSUFJSA-N. The full InChI is InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16+,17?,19+,20-/m1/s1.
What are the key properties of (1S,4S,9S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene?
(1S,4S,9S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene 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,4S,9S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene is sourced from PubChem (CID 162958680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).