methyl (1S,4S,9S,10R,13R)-5,9-dimethyl-14-methylidene-12-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C21H30O3 — CID 134845465

IUPACmethyl (1S,4S,9S,10R,13R)-5,9-dimethyl-14-methylidene-12-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1C[C@@]23CC[C@@H]4C(C)(C(=O)OC)CCC[C@@]4(C)[C@@H]2CC(=O)[C@@H]1C3
InChIInChI=1S/C21H30O3/c1-13-11-21-9-6-16-19(2,17(21)10-15(22)14(13)12-21)7-5-8-20(16,3)18(23)24-4/h14,16-17H,1,5-12H2,2-4H3/t14-,16+,17+,19-,20?,21-/m1/s1
InChIKeyDQIOBYSAYAVZMU-CWYZMWESSA-N
MW330.47 g/mol
LogP4.31
Rot. Bonds1

About methyl (1S,4S,9S,10R,13R)-5,9-dimethyl-14-methylidene-12-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

methyl (1S,4S,9S,10R,13R)-5,9-dimethyl-14-methylidene-12-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 134845465) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is methyl (1S,4S,9S,10R,13R)-5,9-dimethyl-14-methylidene-12-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,9S,10R,13R)-5,9-dimethyl-14-methylidene-12-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID134845465
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Namemethyl (1S,4S,9S,10R,13R)-5,9-dimethyl-14-methylidene-12-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1C[C@@]23CC[C@@H]4C(C)(C(=O)OC)CCC[C@@]4(C)[C@@H]2CC(=O)[C@@H]1C3
InChIInChI=1S/C21H30O3/c1-13-11-21-9-6-16-19(2,17(21)10-15(22)14(13)12-21)7-5-8-20(16,3)18(23)24-4/h14,16-17H,1,5-12H2,2-4H3/t14-,16+,17+,19-,20?,21-/m1/s1
InChIKeyDQIOBYSAYAVZMU-CWYZMWESSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,4S,9S,10R,13R)-5,9-dimethyl-14-methylidene-12-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Related Compounds

Steviol
CID 452967
Kaurenoic Acid
CID 73062
Grandiflorolic acid
CID 433554
Methyl (17beta)-3-oxoandrost-4-ene-17-carboxylate
CID 165014
ent-15-Oxo-16-kauren-19-oic acid
CID 3232
Kaur-16-EN-18-oic acid, 13-hydroxy-
CID 313280
Kaurenoic Acid Methyl Ester
CID 529649
ent-15-Oxo-kaur-16-en-19-oic acid methyl ester
CID 453153
[(1R,4S,5S,9R,10S,13R)-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 44445570
(4alpha)-13-Hydroxykaur-16-en-18-oic acid
CID 9905087
(5R,9S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 23983724
5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 433869

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,9S,10R,13R)-5,9-dimethyl-14-methylidene-12-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of methyl (1S,4S,9S,10R,13R)-5,9-dimethyl-14-methylidene-12-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 134845465) is methyl (1S,4S,9S,10R,13R)-5,9-dimethyl-14-methylidene-12-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for methyl (1S,4S,9S,10R,13R)-5,9-dimethyl-14-methylidene-12-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for methyl (1S,4S,9S,10R,13R)-5,9-dimethyl-14-methylidene-12-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is C=C1C[C@@]23CC[C@@H]4C(C)(C(=O)OC)CCC[C@@]4(C)[C@@H]2CC(=O)[C@@H]1C3.
What is the InChIKey of methyl (1S,4S,9S,10R,13R)-5,9-dimethyl-14-methylidene-12-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is DQIOBYSAYAVZMU-CWYZMWESSA-N. The full InChI is InChI=1S/C21H30O3/c1-13-11-21-9-6-16-19(2,17(21)10-15(22)14(13)12-21)7-5-8-20(16,3)18(23)24-4/h14,16-17H,1,5-12H2,2-4H3/t14-,16+,17+,19-,20?,21-/m1/s1.
What are the key properties of methyl (1S,4S,9S,10R,13R)-5,9-dimethyl-14-methylidene-12-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
methyl (1S,4S,9S,10R,13R)-5,9-dimethyl-14-methylidene-12-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 330.47 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,9S,10R,13R)-5,9-dimethyl-14-methylidene-12-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 134845465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).