(1R,4S,5R,9S,10S,13S)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid

C20H30O2 — CID 21122835

IUPAC(1R,4S,5R,9S,10S,13S)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
SMILESC[C@]12C=C[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]3CC1)C2
InChIInChI=1S/C20H30O2/c1-17-9-5-15-18(2)7-4-8-19(3,16(21)22)14(18)6-10-20(15,13-17)12-11-17/h11-12,14-15H,4-10,13H2,1-3H3,(H,21,22)/t14-,15-,17+,18+,19+,20-/m0/s1
InChIKeyMVCPPAWXGSLXQJ-VQSWZGCSSA-N
MW302.46 g/mol
LogP5.04
Rot. Bonds1

About (1R,4S,5R,9S,10S,13S)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid

(1R,4S,5R,9S,10S,13S)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid (PubChem CID 21122835) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,4S,5R,9S,10S,13S)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,5R,9S,10S,13S)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
PubChem CID21122835
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,4S,5R,9S,10S,13S)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
SMILESC[C@]12C=C[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]3CC1)C2
InChIInChI=1S/C20H30O2/c1-17-9-5-15-18(2)7-4-8-19(3,16(21)22)14(18)6-10-20(15,13-17)12-11-17/h11-12,14-15H,4-10,13H2,1-3H3,(H,21,22)/t14-,15-,17+,18+,19+,20-/m0/s1
InChIKeyMVCPPAWXGSLXQJ-VQSWZGCSSA-N
XLogP5.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,9S,10S,13S)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid with MolForge

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Related Compounds

(1S,4R,5R,9R,10R,13R)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 102163748
[(1R,5R,9S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol
CID 23872146
12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 162918508
(4S,5R,9S,10S,13S)-14-formyl-13-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 167283363
(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
(1R,4S,6S,9R,10R,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol
CID 1275594
(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
(1R,5S,9R,13S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 162982739
(1S,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 118357138
(1S,4S,5S,9S,10R,12R,13R)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 21123975
(1S,4aS,4bR,7R,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 162876383
(5R,9S,12S,13S)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 3010317

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,9S,10S,13S)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid?
The IUPAC name of (1R,4S,5R,9S,10S,13S)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid (CID 21122835) is (1R,4S,5R,9S,10S,13S)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid.
What is the SMILES notation for (1R,4S,5R,9S,10S,13S)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid?
The canonical SMILES for (1R,4S,5R,9S,10S,13S)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid is C[C@]12C=C[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]3CC1)C2.
What is the InChIKey of (1R,4S,5R,9S,10S,13S)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid?
The InChIKey is MVCPPAWXGSLXQJ-VQSWZGCSSA-N. The full InChI is InChI=1S/C20H30O2/c1-17-9-5-15-18(2)7-4-8-19(3,16(21)22)14(18)6-10-20(15,13-17)12-11-17/h11-12,14-15H,4-10,13H2,1-3H3,(H,21,22)/t14-,15-,17+,18+,19+,20-/m0/s1.
What are the key properties of (1R,4S,5R,9S,10S,13S)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid?
(1R,4S,5R,9S,10S,13S)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid has a molecular weight of 302.46 g/mol, XLogP of 5.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,9S,10S,13S)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid is sourced from PubChem (CID 21122835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).