(2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione

C20H28O3 — CID 14378403

IUPAC(2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione
SMILESC=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2O
InChIInChI=1S/C20H28O3/c1-12-13-6-7-17(22)20(4)9-5-8-19(2,3)16(20)11-15(21)14(10-13)18(12)23/h10,13,15-16,21H,1,5-9,11H2,2-4H3/t13-,15-,16-,20-/m1/s1
InChIKeyHPCCGLBGTJGBJM-KHTYJDQRSA-N
MW316.44 g/mol
LogP3.61
Rot. Bonds

About (2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione

(2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione (PubChem CID 14378403) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione.

Molecular Properties

Compound Name(2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione
PubChem CID14378403
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione
SMILESC=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2O
InChIInChI=1S/C20H28O3/c1-12-13-6-7-17(22)20(4)9-5-8-19(2,3)16(20)11-15(21)14(10-13)18(12)23/h10,13,15-16,21H,1,5-9,11H2,2-4H3/t13-,15-,16-,20-/m1/s1
InChIKeyHPCCGLBGTJGBJM-KHTYJDQRSA-N
XLogP3.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione?
The IUPAC name of (2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione (CID 14378403) is (2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione.
What is the SMILES notation for (2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione?
The canonical SMILES for (2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione is C=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2O.
What is the InChIKey of (2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione?
The InChIKey is HPCCGLBGTJGBJM-KHTYJDQRSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-13-6-7-17(22)20(4)9-5-8-19(2,3)16(20)11-15(21)14(10-13)18(12)23/h10,13,15-16,21H,1,5-9,11H2,2-4H3/t13-,15-,16-,20-/m1/s1.
What are the key properties of (2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione?
(2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione has a molecular weight of 316.44 g/mol, XLogP of 3.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione is sourced from PubChem (CID 14378403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).