[(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] propanoate

C23H32O5 — CID 166634793

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] propanoate
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)CC
InChIInChI=1S/C23H32O5/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/h11,14,16-17,19,25H,2,6-10,12H2,1,3-5H3/t14-,16-,17-,19-,23-/m1/s1
InChIKeyQYGASXMMYMGEOA-IRIYPLGPSA-N
MW388.50 g/mol
LogP3.55
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] propanoate

[(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] propanoate (PubChem CID 166634793) has the molecular formula C23H32O5 and a molecular weight of 388.50 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] propanoate.

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] propanoate
PubChem CID166634793
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
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] propanoate
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)CC
InChIInChI=1S/C23H32O5/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/h11,14,16-17,19,25H,2,6-10,12H2,1,3-5H3/t14-,16-,17-,19-,23-/m1/s1
InChIKeyQYGASXMMYMGEOA-IRIYPLGPSA-N
XLogP3.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.55
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] propanoate 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] propanoate?
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] propanoate (CID 166634793) 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] propanoate.
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] propanoate?
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] propanoate 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)CC.
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] propanoate?
The InChIKey is QYGASXMMYMGEOA-IRIYPLGPSA-N. The full InChI is InChI=1S/C23H32O5/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/h11,14,16-17,19,25H,2,6-10,12H2,1,3-5H3/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] propanoate?
[(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] propanoate has a molecular weight of 388.50 g/mol, XLogP of 3.55, 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] propanoate is sourced from PubChem (CID 166634793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).