(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-ene-5-carboxylic acid

C20H30O2 — CID 68663436

IUPAC(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-ene-5-carboxylic acid
SMILESC[C@@H]1C[C@]23CC[C@H]4C(C)(C(=O)O)C=CC[C@]4(C)[C@H]2CC[C@@H]1C3
InChIInChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h4,9,13-16H,5-8,10-12H2,1-3H3,(H,21,22)/t13-,14-,15-,16-,18+,19?,20+/m1/s1
InChIKeyXBTURRPZROVBAO-QZITZQGOSA-N
MW302.46 g/mol
LogP4.90
Rot. Bonds1

About (1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-ene-5-carboxylic acid

(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-ene-5-carboxylic acid (PubChem CID 68663436) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-ene-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-ene-5-carboxylic acid
PubChem CID68663436
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-ene-5-carboxylic acid
SMILESC[C@@H]1C[C@]23CC[C@H]4C(C)(C(=O)O)C=CC[C@]4(C)[C@H]2CC[C@@H]1C3
InChIInChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h4,9,13-16H,5-8,10-12H2,1-3H3,(H,21,22)/t13-,14-,15-,16-,18+,19?,20+/m1/s1
InChIKeyXBTURRPZROVBAO-QZITZQGOSA-N
XLogP4.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-ene-5-carboxylic acid with MolForge

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Related Compounds

(1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxylic acid
CID 57174110
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 67250652
(4R,9R,10R,13S,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene
CID 3033942
(1S,4R,9R,10S,13R,14R)-6-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6-carboxylic acid
CID 90780329
(1S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 68663374
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 87749739
[(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 118325757
(1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-en-12-ol
CID 70383599
(1S,4S,9S,10S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 129316554
(1S,4S,9S,10R,13S,14S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 102004394
(1S,2S,5R,6R,8S,11R,13R)-12-(hydroxymethyl)-6,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-16-en-13-ol
CID 91369568
(1S,4S,5S,9S,10R,13R,14R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 102296031

Frequently Asked Questions

What is the IUPAC name of (1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-ene-5-carboxylic acid?
The IUPAC name of (1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-ene-5-carboxylic acid (CID 68663436) is (1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-ene-5-carboxylic acid.
What is the SMILES notation for (1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-ene-5-carboxylic acid?
The canonical SMILES for (1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-ene-5-carboxylic acid is C[C@@H]1C[C@]23CC[C@H]4C(C)(C(=O)O)C=CC[C@]4(C)[C@H]2CC[C@@H]1C3.
What is the InChIKey of (1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-ene-5-carboxylic acid?
The InChIKey is XBTURRPZROVBAO-QZITZQGOSA-N. The full InChI is InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h4,9,13-16H,5-8,10-12H2,1-3H3,(H,21,22)/t13-,14-,15-,16-,18+,19?,20+/m1/s1.
What are the key properties of (1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-ene-5-carboxylic acid?
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-ene-5-carboxylic acid has a molecular weight of 302.46 g/mol, XLogP of 4.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-ene-5-carboxylic acid is sourced from PubChem (CID 68663436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).