[(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] 3-methylbut-3-enoate

C25H34O5 — CID 166632474

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] 3-methylbut-3-enoate
SMILESC=C(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
InChIInChI=1S/C25H34O5/c1-14(2)11-22(28)30-18-13-19-24(4,5)10-9-21(27)25(19,6)20(26)8-7-16-12-17(18)23(29)15(16)3/h12,16,18-19,21,27H,1,3,7-11,13H2,2,4-6H3/t16-,18-,19-,21-,25-/m1/s1
InChIKeyCCXAMMXNKKJFOO-UQPARCOOSA-N
MW414.54 g/mol
LogP4.10
Rot. Bonds3

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] 3-methylbut-3-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] 3-methylbut-3-enoate (PubChem CID 166632474) has the molecular formula C25H34O5 and a molecular weight of 414.54 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] 3-methylbut-3-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] 3-methylbut-3-enoate
PubChem CID166632474
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
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] 3-methylbut-3-enoate
SMILESC=C(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
InChIInChI=1S/C25H34O5/c1-14(2)11-22(28)30-18-13-19-24(4,5)10-9-21(27)25(19,6)20(26)8-7-16-12-17(18)23(29)15(16)3/h12,16,18-19,21,27H,1,3,7-11,13H2,2,4-6H3/t16-,18-,19-,21-,25-/m1/s1
InChIKeyCCXAMMXNKKJFOO-UQPARCOOSA-N
XLogP4.10
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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] 3-methylbut-3-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] 3-methylbut-3-enoate (CID 166632474) 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] 3-methylbut-3-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] 3-methylbut-3-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] 3-methylbut-3-enoate is C=C(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] 3-methylbut-3-enoate?
The InChIKey is CCXAMMXNKKJFOO-UQPARCOOSA-N. The full InChI is InChI=1S/C25H34O5/c1-14(2)11-22(28)30-18-13-19-24(4,5)10-9-21(27)25(19,6)20(26)8-7-16-12-17(18)23(29)15(16)3/h12,16,18-19,21,27H,1,3,7-11,13H2,2,4-6H3/t16-,18-,19-,21-,25-/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] 3-methylbut-3-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] 3-methylbut-3-enoate has a molecular weight of 414.54 g/mol, XLogP of 4.10, 3 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] 3-methylbut-3-enoate is sourced from PubChem (CID 166632474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).