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

C20H28O4 — CID 101434818

IUPAC(2R,4R,8R,9S,13R)-2,8-dihydroxy-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]2O
InChIInChI=1S/C20H28O4/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/h9,12,14-15,17,21,23H,1,5-8,10H2,2-4H3/t12-,14-,15-,17-,20-/m1/s1
InChIKeyMZEJPAGUQDRCOG-PYMGOFIGSA-N
MW332.44 g/mol
LogP2.59
Rot. Bonds

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

(2R,4R,8R,9S,13R)-2,8-dihydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione (PubChem CID 101434818) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2R,4R,8R,9S,13R)-2,8-dihydroxy-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)-2,8-dihydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione
PubChem CID101434818
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(2R,4R,8R,9S,13R)-2,8-dihydroxy-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]2O
InChIInChI=1S/C20H28O4/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/h9,12,14-15,17,21,23H,1,5-8,10H2,2-4H3/t12-,14-,15-,17-,20-/m1/s1
InChIKeyMZEJPAGUQDRCOG-PYMGOFIGSA-N
XLogP2.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,4R,8R,9S,13R)-2,8-dihydroxy-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,8R,9S,13R)-2,8-dihydroxy-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)-2,8-dihydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione (CID 101434818) is (2R,4R,8R,9S,13R)-2,8-dihydroxy-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)-2,8-dihydroxy-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)-2,8-dihydroxy-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]2O.
What is the InChIKey of (2R,4R,8R,9S,13R)-2,8-dihydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione?
The InChIKey is MZEJPAGUQDRCOG-PYMGOFIGSA-N. The full InChI is InChI=1S/C20H28O4/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/h9,12,14-15,17,21,23H,1,5-8,10H2,2-4H3/t12-,14-,15-,17-,20-/m1/s1.
What are the key properties of (2R,4R,8R,9S,13R)-2,8-dihydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione?
(2R,4R,8R,9S,13R)-2,8-dihydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione has a molecular weight of 332.44 g/mol, XLogP of 2.59, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,8R,9S,13R)-2,8-dihydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione is sourced from PubChem (CID 101434818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).