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

C22H29ClO5 — CID 166631676

IUPAC[(2R,4R,8R,9S,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-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@H](O)CCC(C)(C)[C@H]1C[C@H]2OC(=O)CCl
InChIInChI=1S/C22H29ClO5/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/h9,13,15-16,18,25H,1,5-8,10-11H2,2-4H3/t13-,15-,16-,18-,22-/m1/s1
InChIKeySYHNUUKUMOZEIV-GUPFNTAVSA-N
MW408.92 g/mol
LogP3.37
Rot. Bonds2

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

[(2R,4R,8R,9S,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate (PubChem CID 166631676) has the molecular formula C22H29ClO5 and a molecular weight of 408.92 g/mol. Its IUPAC name is [(2R,4R,8R,9S,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate.

Molecular Properties

Compound Name[(2R,4R,8R,9S,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate
PubChem CID166631676
Molecular FormulaC22H29ClO5
Molecular Weight408.92 g/mol
Exact Mass408.17
IUPAC Name[(2R,4R,8R,9S,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-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@H](O)CCC(C)(C)[C@H]1C[C@H]2OC(=O)CCl
InChIInChI=1S/C22H29ClO5/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/h9,13,15-16,18,25H,1,5-8,10-11H2,2-4H3/t13-,15-,16-,18-,22-/m1/s1
InChIKeySYHNUUKUMOZEIV-GUPFNTAVSA-N
XLogP3.37
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.92
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,8R,9S,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate?
The IUPAC name of [(2R,4R,8R,9S,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate (CID 166631676) is [(2R,4R,8R,9S,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate.
What is the SMILES notation for [(2R,4R,8R,9S,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate?
The canonical SMILES for [(2R,4R,8R,9S,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-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@H](O)CCC(C)(C)[C@H]1C[C@H]2OC(=O)CCl.
What is the InChIKey of [(2R,4R,8R,9S,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate?
The InChIKey is SYHNUUKUMOZEIV-GUPFNTAVSA-N. The full InChI is InChI=1S/C22H29ClO5/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/h9,13,15-16,18,25H,1,5-8,10-11H2,2-4H3/t13-,15-,16-,18-,22-/m1/s1.
What are the key properties of [(2R,4R,8R,9S,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate?
[(2R,4R,8R,9S,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate has a molecular weight of 408.92 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,8R,9S,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate is sourced from PubChem (CID 166631676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).