(1S,4Z,7E,10R,11S)-5,9,9-trimethyl-12,14-dioxatricyclo[8.2.2.01,11]tetradeca-4,7-diene-6,13-dione

C15H18O4 — CID 134139911

IUPAC(1S,4Z,7E,10R,11S)-5,9,9-trimethyl-12,14-dioxatricyclo[8.2.2.01,11]tetradeca-4,7-diene-6,13-dione
SMILESC/C1=C\CC[C@]23O[C@H]2[C@H](OC3=O)C(C)(C)/C=C/C1=O
InChIInChI=1S/C15H18O4/c1-9-5-4-7-15-12(19-15)11(18-13(15)17)14(2,3)8-6-10(9)16/h5-6,8,11-12H,4,7H2,1-3H3/b8-6+,9-5+/t11-,12-,15-/m0/s1
InChIKeyPHGDRLBLWWPNPK-SVTKBHKDSA-N
MW262.30 g/mol
LogP1.94
Rot. Bonds

About (1S,4Z,7E,10R,11S)-5,9,9-trimethyl-12,14-dioxatricyclo[8.2.2.01,11]tetradeca-4,7-diene-6,13-dione

(1S,4Z,7E,10R,11S)-5,9,9-trimethyl-12,14-dioxatricyclo[8.2.2.01,11]tetradeca-4,7-diene-6,13-dione (PubChem CID 134139911) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (1S,4Z,7E,10R,11S)-5,9,9-trimethyl-12,14-dioxatricyclo[8.2.2.01,11]tetradeca-4,7-diene-6,13-dione.

Molecular Properties

Compound Name(1S,4Z,7E,10R,11S)-5,9,9-trimethyl-12,14-dioxatricyclo[8.2.2.01,11]tetradeca-4,7-diene-6,13-dione
PubChem CID134139911
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(1S,4Z,7E,10R,11S)-5,9,9-trimethyl-12,14-dioxatricyclo[8.2.2.01,11]tetradeca-4,7-diene-6,13-dione
SMILESC/C1=C\CC[C@]23O[C@H]2[C@H](OC3=O)C(C)(C)/C=C/C1=O
InChIInChI=1S/C15H18O4/c1-9-5-4-7-15-12(19-15)11(18-13(15)17)14(2,3)8-6-10(9)16/h5-6,8,11-12H,4,7H2,1-3H3/b8-6+,9-5+/t11-,12-,15-/m0/s1
InChIKeyPHGDRLBLWWPNPK-SVTKBHKDSA-N
XLogP1.94
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,4Z,7E,10R,11S)-5,9,9-trimethyl-12,14-dioxatricyclo[8.2.2.01,11]tetradeca-4,7-diene-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4Z,7E,10R,11S)-5,9,9-trimethyl-12,14-dioxatricyclo[8.2.2.01,11]tetradeca-4,7-diene-6,13-dione?
The IUPAC name of (1S,4Z,7E,10R,11S)-5,9,9-trimethyl-12,14-dioxatricyclo[8.2.2.01,11]tetradeca-4,7-diene-6,13-dione (CID 134139911) is (1S,4Z,7E,10R,11S)-5,9,9-trimethyl-12,14-dioxatricyclo[8.2.2.01,11]tetradeca-4,7-diene-6,13-dione.
What is the SMILES notation for (1S,4Z,7E,10R,11S)-5,9,9-trimethyl-12,14-dioxatricyclo[8.2.2.01,11]tetradeca-4,7-diene-6,13-dione?
The canonical SMILES for (1S,4Z,7E,10R,11S)-5,9,9-trimethyl-12,14-dioxatricyclo[8.2.2.01,11]tetradeca-4,7-diene-6,13-dione is C/C1=C\CC[C@]23O[C@H]2[C@H](OC3=O)C(C)(C)/C=C/C1=O.
What is the InChIKey of (1S,4Z,7E,10R,11S)-5,9,9-trimethyl-12,14-dioxatricyclo[8.2.2.01,11]tetradeca-4,7-diene-6,13-dione?
The InChIKey is PHGDRLBLWWPNPK-SVTKBHKDSA-N. The full InChI is InChI=1S/C15H18O4/c1-9-5-4-7-15-12(19-15)11(18-13(15)17)14(2,3)8-6-10(9)16/h5-6,8,11-12H,4,7H2,1-3H3/b8-6+,9-5+/t11-,12-,15-/m0/s1.
What are the key properties of (1S,4Z,7E,10R,11S)-5,9,9-trimethyl-12,14-dioxatricyclo[8.2.2.01,11]tetradeca-4,7-diene-6,13-dione?
(1S,4Z,7E,10R,11S)-5,9,9-trimethyl-12,14-dioxatricyclo[8.2.2.01,11]tetradeca-4,7-diene-6,13-dione has a molecular weight of 262.30 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4Z,7E,10R,11S)-5,9,9-trimethyl-12,14-dioxatricyclo[8.2.2.01,11]tetradeca-4,7-diene-6,13-dione is sourced from PubChem (CID 134139911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).