(2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-8,10,15-trione

C20H26O4 — CID 166633910

IUPAC(2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-8,10,15-trione
SMILESC=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)C(=O)CCC(C)(C)[C@H]1C[C@H]2O
InChIInChI=1S/C20H26O4/c1-11-12-5-6-16(22)20(4)15(19(2,3)8-7-17(20)23)10-14(21)13(9-12)18(11)24/h9,12,14-15,21H,1,5-8,10H2,2-4H3/t12-,14-,15-,20-/m1/s1
InChIKeyNRDRDAWKROTLRM-FNSSNTJLSA-N
MW330.42 g/mol
LogP2.79
Rot. Bonds

About (2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-8,10,15-trione

(2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-8,10,15-trione (PubChem CID 166633910) has the molecular formula C20H26O4 and a molecular weight of 330.42 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-8,10,15-trione.

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-8,10,15-trione
PubChem CID166633910
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-8,10,15-trione
SMILESC=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)C(=O)CCC(C)(C)[C@H]1C[C@H]2O
InChIInChI=1S/C20H26O4/c1-11-12-5-6-16(22)20(4)15(19(2,3)8-7-17(20)23)10-14(21)13(9-12)18(11)24/h9,12,14-15,21H,1,5-8,10H2,2-4H3/t12-,14-,15-,20-/m1/s1
InChIKeyNRDRDAWKROTLRM-FNSSNTJLSA-N
XLogP2.79
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-8,10,15-trione with MolForge

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Related Compounds

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CID 327536
Cyathin A3
CID 442017
Kongensin D
CID 101434818
Kongensin A
CID 91895304
Argutosine B
CID 46930873
Triptoquinone B
CID 11724191
(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
[(2R,4R,8R,9S,13R,14S)-2-hydroxy-5,5,9,14-tetramethyl-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 155560718
(2R,4R,8R,9S,13R)-8-hydroxy-2-methoxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione
CID 166626046
[(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 166627003
3-Hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 14241024
methyl (4S,5R,9R,13R)-16-hydroxy-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate
CID 75368717

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-8,10,15-trione?
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-8,10,15-trione (CID 166633910) is (2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-8,10,15-trione.
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-8,10,15-trione?
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-8,10,15-trione is C=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)C(=O)CCC(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-8,10,15-trione?
The InChIKey is NRDRDAWKROTLRM-FNSSNTJLSA-N. The full InChI is InChI=1S/C20H26O4/c1-11-12-5-6-16(22)20(4)15(19(2,3)8-7-17(20)23)10-14(21)13(9-12)18(11)24/h9,12,14-15,21H,1,5-8,10H2,2-4H3/t12-,14-,15-,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-8,10,15-trione?
(2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-8,10,15-trione has a molecular weight of 330.42 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 4 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-8,10,15-trione is sourced from PubChem (CID 166633910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).