(1S,6R,8R)-3,3-dimethyl-2,12-dioxatricyclo[6.5.0.01,6]tridecane-5,13-dione

C13H18O4 — CID 10933549

IUPAC(1S,6R,8R)-3,3-dimethyl-2,12-dioxatricyclo[6.5.0.01,6]tridecane-5,13-dione
SMILESCC1(C)CC(=O)[C@@H]2C[C@H]3CCCOC(=O)[C@]32O1
InChIInChI=1S/C13H18O4/c1-12(2)7-10(14)9-6-8-4-3-5-16-11(15)13(8,9)17-12/h8-9H,3-7H2,1-2H3/t8-,9+,13+/m1/s1
InChIKeyXDUBIOPOMUMBPH-ZDMBXUJBSA-N
MW238.28 g/mol
LogP1.47
Rot. Bonds

About (1S,6R,8R)-3,3-dimethyl-2,12-dioxatricyclo[6.5.0.01,6]tridecane-5,13-dione

(1S,6R,8R)-3,3-dimethyl-2,12-dioxatricyclo[6.5.0.01,6]tridecane-5,13-dione (PubChem CID 10933549) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (1S,6R,8R)-3,3-dimethyl-2,12-dioxatricyclo[6.5.0.01,6]tridecane-5,13-dione.

Molecular Properties

Compound Name(1S,6R,8R)-3,3-dimethyl-2,12-dioxatricyclo[6.5.0.01,6]tridecane-5,13-dione
PubChem CID10933549
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(1S,6R,8R)-3,3-dimethyl-2,12-dioxatricyclo[6.5.0.01,6]tridecane-5,13-dione
SMILESCC1(C)CC(=O)[C@@H]2C[C@H]3CCCOC(=O)[C@]32O1
InChIInChI=1S/C13H18O4/c1-12(2)7-10(14)9-6-8-4-3-5-16-11(15)13(8,9)17-12/h8-9H,3-7H2,1-2H3/t8-,9+,13+/m1/s1
InChIKeyXDUBIOPOMUMBPH-ZDMBXUJBSA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,8R)-3,3-dimethyl-2,12-dioxatricyclo[6.5.0.01,6]tridecane-5,13-dione?
The IUPAC name of (1S,6R,8R)-3,3-dimethyl-2,12-dioxatricyclo[6.5.0.01,6]tridecane-5,13-dione (CID 10933549) is (1S,6R,8R)-3,3-dimethyl-2,12-dioxatricyclo[6.5.0.01,6]tridecane-5,13-dione.
What is the SMILES notation for (1S,6R,8R)-3,3-dimethyl-2,12-dioxatricyclo[6.5.0.01,6]tridecane-5,13-dione?
The canonical SMILES for (1S,6R,8R)-3,3-dimethyl-2,12-dioxatricyclo[6.5.0.01,6]tridecane-5,13-dione is CC1(C)CC(=O)[C@@H]2C[C@H]3CCCOC(=O)[C@]32O1.
What is the InChIKey of (1S,6R,8R)-3,3-dimethyl-2,12-dioxatricyclo[6.5.0.01,6]tridecane-5,13-dione?
The InChIKey is XDUBIOPOMUMBPH-ZDMBXUJBSA-N. The full InChI is InChI=1S/C13H18O4/c1-12(2)7-10(14)9-6-8-4-3-5-16-11(15)13(8,9)17-12/h8-9H,3-7H2,1-2H3/t8-,9+,13+/m1/s1.
What are the key properties of (1S,6R,8R)-3,3-dimethyl-2,12-dioxatricyclo[6.5.0.01,6]tridecane-5,13-dione?
(1S,6R,8R)-3,3-dimethyl-2,12-dioxatricyclo[6.5.0.01,6]tridecane-5,13-dione has a molecular weight of 238.28 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,8R)-3,3-dimethyl-2,12-dioxatricyclo[6.5.0.01,6]tridecane-5,13-dione is sourced from PubChem (CID 10933549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).