[(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] benzoate

C27H32O5 — CID 166625987

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] benzoate
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)c1ccccc1
InChIInChI=1S/C27H32O5/c1-16-18-10-11-22(28)27(4)21(26(2,3)13-12-23(27)29)15-20(19(14-18)24(16)30)32-25(31)17-8-6-5-7-9-17/h5-9,14,18,20-21,23,29H,1,10-13,15H2,2-4H3/t18-,20-,21-,23-,27-/m1/s1
InChIKeyJZWKXXOALDILEH-WRPBXNKRSA-N
MW436.55 g/mol
LogP4.45
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] benzoate

[(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] benzoate (PubChem CID 166625987) has the molecular formula C27H32O5 and a molecular weight of 436.55 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] benzoate.

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] benzoate
PubChem CID166625987
Molecular FormulaC27H32O5
Molecular Weight436.55 g/mol
Exact Mass436.22
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] benzoate
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)c1ccccc1
InChIInChI=1S/C27H32O5/c1-16-18-10-11-22(28)27(4)21(26(2,3)13-12-23(27)29)15-20(19(14-18)24(16)30)32-25(31)17-8-6-5-7-9-17/h5-9,14,18,20-21,23,29H,1,10-13,15H2,2-4H3/t18-,20-,21-,23-,27-/m1/s1
InChIKeyJZWKXXOALDILEH-WRPBXNKRSA-N
XLogP4.45
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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] benzoate with MolForge

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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] benzoate?
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] benzoate (CID 166625987) 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] benzoate.
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] benzoate?
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] benzoate 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)c1ccccc1.
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] benzoate?
The InChIKey is JZWKXXOALDILEH-WRPBXNKRSA-N. The full InChI is InChI=1S/C27H32O5/c1-16-18-10-11-22(28)27(4)21(26(2,3)13-12-23(27)29)15-20(19(14-18)24(16)30)32-25(31)17-8-6-5-7-9-17/h5-9,14,18,20-21,23,29H,1,10-13,15H2,2-4H3/t18-,20-,21-,23-,27-/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] benzoate?
[(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] benzoate has a molecular weight of 436.55 g/mol, XLogP of 4.45, 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] benzoate is sourced from PubChem (CID 166625987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).