(1S,9S)-4,9-dimethyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione

C13H14O4 — CID 11817169

IUPAC(1S,9S)-4,9-dimethyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione
SMILESCC1OC(=O)C2=C1O[C@@H]1C=CC[C@@](C)(C1)C2=O
InChIInChI=1S/C13H14O4/c1-7-10-9(12(15)16-7)11(14)13(2)5-3-4-8(6-13)17-10/h3-4,7-8H,5-6H2,1-2H3/t7?,8-,13+/m1/s1
InChIKeyBYPCLEPDLGCESO-SGYUCTRHSA-N
MW234.25 g/mol
LogP1.51
Rot. Bonds

About (1S,9S)-4,9-dimethyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione

(1S,9S)-4,9-dimethyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione (PubChem CID 11817169) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (1S,9S)-4,9-dimethyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione.

Molecular Properties

Compound Name(1S,9S)-4,9-dimethyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione
PubChem CID11817169
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(1S,9S)-4,9-dimethyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione
SMILESCC1OC(=O)C2=C1O[C@@H]1C=CC[C@@](C)(C1)C2=O
InChIInChI=1S/C13H14O4/c1-7-10-9(12(15)16-7)11(14)13(2)5-3-4-8(6-13)17-10/h3-4,7-8H,5-6H2,1-2H3/t7?,8-,13+/m1/s1
InChIKeyBYPCLEPDLGCESO-SGYUCTRHSA-N
XLogP1.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-4,9-dimethyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione?
The IUPAC name of (1S,9S)-4,9-dimethyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione (CID 11817169) is (1S,9S)-4,9-dimethyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione.
What is the SMILES notation for (1S,9S)-4,9-dimethyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione?
The canonical SMILES for (1S,9S)-4,9-dimethyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione is CC1OC(=O)C2=C1O[C@@H]1C=CC[C@@](C)(C1)C2=O.
What is the InChIKey of (1S,9S)-4,9-dimethyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione?
The InChIKey is BYPCLEPDLGCESO-SGYUCTRHSA-N. The full InChI is InChI=1S/C13H14O4/c1-7-10-9(12(15)16-7)11(14)13(2)5-3-4-8(6-13)17-10/h3-4,7-8H,5-6H2,1-2H3/t7?,8-,13+/m1/s1.
What are the key properties of (1S,9S)-4,9-dimethyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione?
(1S,9S)-4,9-dimethyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione has a molecular weight of 234.25 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-4,9-dimethyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione is sourced from PubChem (CID 11817169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).