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

C20H28O3 — CID 10805381

IUPAC(1S,4S,5S,9S,10S,13S)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
SMILESC[C@@]12CCC[C@](C)(C(=O)O)[C@H]1CC[C@]13C=C(C=O)[C@@H](CC[C@H]12)C3
InChIInChI=1S/C20H28O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h11-13,15-16H,3-10H2,1-2H3,(H,22,23)/t13-,15-,16-,18+,19-,20-/m0/s1
InChIKeyDIURMAFIAYOVGU-VPFGTQIVSA-N
MW316.44 g/mol
LogP4.22
Rot. Bonds2

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

(1S,4S,5S,9S,10S,13S)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid (PubChem CID 10805381) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,4S,5S,9S,10S,13S)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5S,9S,10S,13S)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
PubChem CID10805381
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,4S,5S,9S,10S,13S)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
SMILESC[C@@]12CCC[C@](C)(C(=O)O)[C@H]1CC[C@]13C=C(C=O)[C@@H](CC[C@H]12)C3
InChIInChI=1S/C20H28O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h11-13,15-16H,3-10H2,1-2H3,(H,22,23)/t13-,15-,16-,18+,19-,20-/m0/s1
InChIKeyDIURMAFIAYOVGU-VPFGTQIVSA-N
XLogP4.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(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,5S,9R,13S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 162982739
(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
methyl 5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
CID 56664829
(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
(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,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 91895338
(1R,4S,5R,9S,10S,13S,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 3036892
(1R,4S,5S,9S,10S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 101097500
methyl 12-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
CID 72786668
(4S,5R,9S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 25199817
(1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 10403489

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,9S,10S,13S)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid?
The IUPAC name of (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) is (1S,4S,5S,9S,10S,13S)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5S,9S,10S,13S)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid?
The canonical SMILES for (1S,4S,5S,9S,10S,13S)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid is C[C@@]12CCC[C@](C)(C(=O)O)[C@H]1CC[C@]13C=C(C=O)[C@@H](CC[C@H]12)C3.
What is the InChIKey of (1S,4S,5S,9S,10S,13S)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid?
The InChIKey is DIURMAFIAYOVGU-VPFGTQIVSA-N. The full InChI is InChI=1S/C20H28O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h11-13,15-16H,3-10H2,1-2H3,(H,22,23)/t13-,15-,16-,18+,19-,20-/m0/s1.
What are the key properties of (1S,4S,5S,9S,10S,13S)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid?
(1S,4S,5S,9S,10S,13S)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid has a molecular weight of 316.44 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,9S,10S,13S)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid is sourced from PubChem (CID 10805381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).