(1R,9S,10R,15S)-5-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione

C23H28O3 — CID 56964571

IUPAC(1R,9S,10R,15S)-5-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione
SMILESC=C1[C@H]2C[C@]3(C)C(C)=CCC[C@H]3[C@]1(C)CC1=C2C(=O)C=C(OCC)C1=O
InChIInChI=1S/C23H28O3/c1-6-26-18-10-17(24)20-15-11-22(4)13(2)8-7-9-19(22)23(5,14(15)3)12-16(20)21(18)25/h8,10,15,19H,3,6-7,9,11-12H2,1-2,4-5H3/t15-,19-,22-,23-/m1/s1
InChIKeyOMLKNXFIVARPQF-BHAGSQDASA-N
MW352.47 g/mol
LogP4.70
Rot. Bonds2

About (1R,9S,10R,15S)-5-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione

(1R,9S,10R,15S)-5-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione (PubChem CID 56964571) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is (1R,9S,10R,15S)-5-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione.

Molecular Properties

Compound Name(1R,9S,10R,15S)-5-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione
PubChem CID56964571
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name(1R,9S,10R,15S)-5-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione
SMILESC=C1[C@H]2C[C@]3(C)C(C)=CCC[C@H]3[C@]1(C)CC1=C2C(=O)C=C(OCC)C1=O
InChIInChI=1S/C23H28O3/c1-6-26-18-10-17(24)20-15-11-22(4)13(2)8-7-9-19(22)23(5,14(15)3)12-16(20)21(18)25/h8,10,15,19H,3,6-7,9,11-12H2,1-2,4-5H3/t15-,19-,22-,23-/m1/s1
InChIKeyOMLKNXFIVARPQF-BHAGSQDASA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,9S,10R,15S)-5-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R,15S)-5-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione?
The IUPAC name of (1R,9S,10R,15S)-5-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione (CID 56964571) is (1R,9S,10R,15S)-5-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione.
What is the SMILES notation for (1R,9S,10R,15S)-5-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione?
The canonical SMILES for (1R,9S,10R,15S)-5-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione is C=C1[C@H]2C[C@]3(C)C(C)=CCC[C@H]3[C@]1(C)CC1=C2C(=O)C=C(OCC)C1=O.
What is the InChIKey of (1R,9S,10R,15S)-5-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione?
The InChIKey is OMLKNXFIVARPQF-BHAGSQDASA-N. The full InChI is InChI=1S/C23H28O3/c1-6-26-18-10-17(24)20-15-11-22(4)13(2)8-7-9-19(22)23(5,14(15)3)12-16(20)21(18)25/h8,10,15,19H,3,6-7,9,11-12H2,1-2,4-5H3/t15-,19-,22-,23-/m1/s1.
What are the key properties of (1R,9S,10R,15S)-5-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione?
(1R,9S,10R,15S)-5-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione has a molecular weight of 352.47 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R,15S)-5-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione is sourced from PubChem (CID 56964571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).