(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

C21H30O4 — CID 166626046

IUPAC(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
SMILESC=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)[C@H](O)CCC(C)(C)[C@H]1C[C@H]2OC
InChIInChI=1S/C21H30O4/c1-12-13-6-7-17(22)21(4)16(20(2,3)9-8-18(21)23)11-15(25-5)14(10-13)19(12)24/h10,13,15-16,18,23H,1,6-9,11H2,2-5H3/t13-,15-,16-,18-,21-/m1/s1
InChIKeyIICAKVCWHIXEIB-XQSVYHAFSA-N
MW346.47 g/mol
LogP3.24
Rot. Bonds1

About (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

(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 (PubChem CID 166626046) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166626046
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(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
SMILESC=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)[C@H](O)CCC(C)(C)[C@H]1C[C@H]2OC
InChIInChI=1S/C21H30O4/c1-12-13-6-7-17(22)21(4)16(20(2,3)9-8-18(21)23)11-15(25-5)14(10-13)19(12)24/h10,13,15-16,18,23H,1,6-9,11H2,2-5H3/t13-,15-,16-,18-,21-/m1/s1
InChIKeyIICAKVCWHIXEIB-XQSVYHAFSA-N
XLogP3.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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(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)-2-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 124519234
[(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-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 166625818
[(2R,4R,8R,9S,13R)-2-ethoxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 166630121
[(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] 2-chloroacetate
CID 166631676
[(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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.
What is the InChIKey of (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?
The InChIKey is IICAKVCWHIXEIB-XQSVYHAFSA-N. The full InChI is InChI=1S/C21H30O4/c1-12-13-6-7-17(22)21(4)16(20(2,3)9-8-18(21)23)11-15(25-5)14(10-13)19(12)24/h10,13,15-16,18,23H,1,6-9,11H2,2-5H3/t13-,15-,16-,18-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 346.47 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166626046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).