[(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate

C22H27ClO5 — CID 166625824

IUPAC[(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate
SMILESC=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)C(=O)CCC(C)(C)[C@H]1C[C@H]2OC(=O)CCl
InChIInChI=1S/C22H27ClO5/c1-12-13-5-6-17(24)22(4)16(21(2,3)8-7-18(22)25)10-15(28-19(26)11-23)14(9-13)20(12)27/h9,13,15-16H,1,5-8,10-11H2,2-4H3/t13-,15-,16-,22-/m1/s1
InChIKeySZRHCLXIMIFVLA-GRIISVOLSA-N
MW406.91 g/mol
LogP3.58
Rot. Bonds2

About [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate

[(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate (PubChem CID 166625824) has the molecular formula C22H27ClO5 and a molecular weight of 406.91 g/mol. Its IUPAC name is [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate.

Molecular Properties

Compound Name[(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate
PubChem CID166625824
Molecular FormulaC22H27ClO5
Molecular Weight406.91 g/mol
Exact Mass406.15
IUPAC Name[(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate
SMILESC=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)C(=O)CCC(C)(C)[C@H]1C[C@H]2OC(=O)CCl
InChIInChI=1S/C22H27ClO5/c1-12-13-5-6-17(24)22(4)16(21(2,3)8-7-18(22)25)10-15(28-19(26)11-23)14(9-13)20(12)27/h9,13,15-16H,1,5-8,10-11H2,2-4H3/t13-,15-,16-,22-/m1/s1
InChIKeySZRHCLXIMIFVLA-GRIISVOLSA-N
XLogP3.58
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate with MolForge

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Related Compounds

[(2R,4R,8R,9S,13R)-8-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate
CID 166628230
[(9S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 146160081
[(2R,4R,8R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 166640167
[(2R,4R,8R,9S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 91895304
[(2R,4S,11R)-2-acetyloxy-5,5-dimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 135707704
[(2R,4R,9R,11S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 10667133
[(2S,4R,9R,11S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 135746393
[(2R,4S,11R)-2-hydroxy-5,5-dimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 135707705
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-chloroacetate
CID 99573896
[(1R)-3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl] 2-chloroacetate
CID 10933304
(1-methyl-2-bicyclo[2.2.1]hept-2-enyl) 2-chloroacetate
CID 88609876
(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-chloroacetate
CID 14691845

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate?
The IUPAC name of [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate (CID 166625824) is [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate.
What is the SMILES notation for [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate?
The canonical SMILES for [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate is C=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)C(=O)CCC(C)(C)[C@H]1C[C@H]2OC(=O)CCl.
What is the InChIKey of [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate?
The InChIKey is SZRHCLXIMIFVLA-GRIISVOLSA-N. The full InChI is InChI=1S/C22H27ClO5/c1-12-13-5-6-17(24)22(4)16(21(2,3)8-7-18(22)25)10-15(28-19(26)11-23)14(9-13)20(12)27/h9,13,15-16H,1,5-8,10-11H2,2-4H3/t13-,15-,16-,22-/m1/s1.
What are the key properties of [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate?
[(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate has a molecular weight of 406.91 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate is sourced from PubChem (CID 166625824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).