[(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] prop-2-enoate

C23H30O5 — CID 166636105

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] prop-2-enoate
SMILESC=CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CC[C@@H](O)[C@@]2(C)C(=O)CC[C@@H]2C=C1C(=O)C2=C
InChIInChI=1S/C23H30O5/c1-6-20(26)28-16-12-17-22(3,4)10-9-19(25)23(17,5)18(24)8-7-14-11-15(16)21(27)13(14)2/h6,11,14,16-17,19,25H,1-2,7-10,12H2,3-5H3/t14-,16-,17-,19-,23-/m1/s1
InChIKeyOBSLLFBJZRPZPF-IRIYPLGPSA-N
MW386.49 g/mol
LogP3.32
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] prop-2-enoate

[(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] prop-2-enoate (PubChem CID 166636105) has the molecular formula C23H30O5 and a molecular weight of 386.49 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] prop-2-enoate.

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] prop-2-enoate
PubChem CID166636105
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
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] prop-2-enoate
SMILESC=CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CC[C@@H](O)[C@@]2(C)C(=O)CC[C@@H]2C=C1C(=O)C2=C
InChIInChI=1S/C23H30O5/c1-6-20(26)28-16-12-17-22(3,4)10-9-19(25)23(17,5)18(24)8-7-14-11-15(16)21(27)13(14)2/h6,11,14,16-17,19,25H,1-2,7-10,12H2,3-5H3/t14-,16-,17-,19-,23-/m1/s1
InChIKeyOBSLLFBJZRPZPF-IRIYPLGPSA-N
XLogP3.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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] prop-2-enoate?
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] prop-2-enoate (CID 166636105) 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] prop-2-enoate.
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] prop-2-enoate?
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] prop-2-enoate is C=CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CC[C@@H](O)[C@@]2(C)C(=O)CC[C@@H]2C=C1C(=O)C2=C.
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] prop-2-enoate?
The InChIKey is OBSLLFBJZRPZPF-IRIYPLGPSA-N. The full InChI is InChI=1S/C23H30O5/c1-6-20(26)28-16-12-17-22(3,4)10-9-19(25)23(17,5)18(24)8-7-14-11-15(16)21(27)13(14)2/h6,11,14,16-17,19,25H,1-2,7-10,12H2,3-5H3/t14-,16-,17-,19-,23-/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] prop-2-enoate?
[(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] prop-2-enoate has a molecular weight of 386.49 g/mol, XLogP of 3.32, 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] prop-2-enoate is sourced from PubChem (CID 166636105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).