[(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

C21H28O5 — CID 135707705

IUPAC[(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
SMILESC=C1C(=O)C2=CC1C[C@@H](OC(C)=O)C(=O)C1CCCC(C)(C)[C@H]1C[C@H]2O
InChIInChI=1S/C21H28O5/c1-11-13-8-15(19(11)24)17(23)10-16-14(6-5-7-21(16,3)4)20(25)18(9-13)26-12(2)22/h8,13-14,16-18,23H,1,5-7,9-10H2,2-4H3/t13?,14?,16-,17+,18+/m0/s1
InChIKeyLECNWPFYEGKMGB-ZTEIYONCSA-N
MW360.45 g/mol
LogP2.77
Rot. Bonds1

About [(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

[(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 (PubChem CID 135707705) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID135707705
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name[(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
SMILESC=C1C(=O)C2=CC1C[C@@H](OC(C)=O)C(=O)C1CCCC(C)(C)[C@H]1C[C@H]2O
InChIInChI=1S/C21H28O5/c1-11-13-8-15(19(11)24)17(23)10-16-14(6-5-7-21(16,3)4)20(25)18(9-13)26-12(2)22/h8,13-14,16-18,23H,1,5-7,9-10H2,2-4H3/t13?,14?,16-,17+,18+/m0/s1
InChIKeyLECNWPFYEGKMGB-ZTEIYONCSA-N
XLogP2.77
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)C2=CC1C[C@@H](OC(C)=O)C(=O)C1CCCC(C)(C)[C@H]1C[C@H]2O.
What is the InChIKey of [(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?
The InChIKey is LECNWPFYEGKMGB-ZTEIYONCSA-N. The full InChI is InChI=1S/C21H28O5/c1-11-13-8-15(19(11)24)17(23)10-16-14(6-5-7-21(16,3)4)20(25)18(9-13)26-12(2)22/h8,13-14,16-18,23H,1,5-7,9-10H2,2-4H3/t13?,14?,16-,17+,18+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 360.45 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 135707705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).