(1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C20H28O3 — CID 14109732

IUPAC(1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C20H28O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-15H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,18-,19+,20-/m1/s1
InChIKeyWQBNGXOJBVBQKP-YBDDNXDTSA-N
MW316.44 g/mol
LogP4.22
Rot. Bonds1

About (1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 14109732) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID14109732
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C20H28O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-15H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,18-,19+,20-/m1/s1
InChIKeyWQBNGXOJBVBQKP-YBDDNXDTSA-N
XLogP4.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 14109732) is (1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3.
What is the InChIKey of (1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is WQBNGXOJBVBQKP-YBDDNXDTSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-15H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,18-,19+,20-/m1/s1.
What are the key properties of (1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 316.44 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 14109732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).