[(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

C22H30O5 — CID 10667133

IUPAC[(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
SMILESC=C1C(=O)C2=C[C@@H]1C[C@H](OC(C)=O)C(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2O
InChIInChI=1S/C22H30O5/c1-12-14-9-15(19(12)25)16(24)11-18-21(3,4)7-6-8-22(18,5)20(26)17(10-14)27-13(2)23/h9,14,16-18,24H,1,6-8,10-11H2,2-5H3/t14-,16-,17+,18-,22-/m1/s1
InChIKeyWJAMERXGFWVGIW-RMZWBFLNSA-N
MW374.48 g/mol
LogP3.16
Rot. Bonds1

About [(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

[(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 (PubChem CID 10667133) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10667133
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[(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
SMILESC=C1C(=O)C2=C[C@@H]1C[C@H](OC(C)=O)C(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2O
InChIInChI=1S/C22H30O5/c1-12-14-9-15(19(12)25)16(24)11-18-21(3,4)7-6-8-22(18,5)20(26)17(10-14)27-13(2)23/h9,14,16-18,24H,1,6-8,10-11H2,2-5H3/t14-,16-,17+,18-,22-/m1/s1
InChIKeyWJAMERXGFWVGIW-RMZWBFLNSA-N
XLogP3.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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,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
[(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
[(1R,4R,5aS,9aS)-1-acetyloxy-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-4-yl] acetate
CID 11783070
[(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
[(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
[(1S,2S,8S,10S)-2,6,6-trimethyl-9-methylidene-10-tricyclo[5.4.0.02,8]undecanyl] acetate
CID 91750194
2-(1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate
CID 162931884
(3-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 162986684

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)C2=C[C@@H]1C[C@H](OC(C)=O)C(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2O.
What is the InChIKey of [(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?
The InChIKey is WJAMERXGFWVGIW-RMZWBFLNSA-N. The full InChI is InChI=1S/C22H30O5/c1-12-14-9-15(19(12)25)16(24)11-18-21(3,4)7-6-8-22(18,5)20(26)17(10-14)27-13(2)23/h9,14,16-18,24H,1,6-8,10-11H2,2-5H3/t14-,16-,17+,18-,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 374.48 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10667133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).