(6S)-4,10-dioxatricyclo[6.4.0.02,6]dodecane-3,5,9,11-tetrone

C10H8O6 — CID 138605973

IUPAC(6S)-4,10-dioxatricyclo[6.4.0.02,6]dodecane-3,5,9,11-tetrone
SMILESO=C1CC2C(C[C@@H]3C(=O)OC(=O)C23)C(=O)O1
InChIInChI=1S/C10H8O6/c11-6-2-3-4(8(12)15-6)1-5-7(3)10(14)16-9(5)13/h3-5,7H,1-2H2/t3?,4?,5-,7?/m0/s1
InChIKeyYSZUQEZJZAOJSK-ROJVAWQRSA-N
MW224.17 g/mol
LogP-0.59
Rot. Bonds

About (6S)-4,10-dioxatricyclo[6.4.0.02,6]dodecane-3,5,9,11-tetrone

(6S)-4,10-dioxatricyclo[6.4.0.02,6]dodecane-3,5,9,11-tetrone (PubChem CID 138605973) has the molecular formula C10H8O6 and a molecular weight of 224.17 g/mol. Its IUPAC name is (6S)-4,10-dioxatricyclo[6.4.0.02,6]dodecane-3,5,9,11-tetrone.

Molecular Properties

Compound Name(6S)-4,10-dioxatricyclo[6.4.0.02,6]dodecane-3,5,9,11-tetrone
PubChem CID138605973
Molecular FormulaC10H8O6
Molecular Weight224.17 g/mol
Exact Mass224.03
IUPAC Name(6S)-4,10-dioxatricyclo[6.4.0.02,6]dodecane-3,5,9,11-tetrone
SMILESO=C1CC2C(C[C@@H]3C(=O)OC(=O)C23)C(=O)O1
InChIInChI=1S/C10H8O6/c11-6-2-3-4(8(12)15-6)1-5-7(3)10(14)16-9(5)13/h3-5,7H,1-2H2/t3?,4?,5-,7?/m0/s1
InChIKeyYSZUQEZJZAOJSK-ROJVAWQRSA-N
XLogP-0.59
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-4,10-dioxatricyclo[6.4.0.02,6]dodecane-3,5,9,11-tetrone?
The IUPAC name of (6S)-4,10-dioxatricyclo[6.4.0.02,6]dodecane-3,5,9,11-tetrone (CID 138605973) is (6S)-4,10-dioxatricyclo[6.4.0.02,6]dodecane-3,5,9,11-tetrone.
What is the SMILES notation for (6S)-4,10-dioxatricyclo[6.4.0.02,6]dodecane-3,5,9,11-tetrone?
The canonical SMILES for (6S)-4,10-dioxatricyclo[6.4.0.02,6]dodecane-3,5,9,11-tetrone is O=C1CC2C(C[C@@H]3C(=O)OC(=O)C23)C(=O)O1.
What is the InChIKey of (6S)-4,10-dioxatricyclo[6.4.0.02,6]dodecane-3,5,9,11-tetrone?
The InChIKey is YSZUQEZJZAOJSK-ROJVAWQRSA-N. The full InChI is InChI=1S/C10H8O6/c11-6-2-3-4(8(12)15-6)1-5-7(3)10(14)16-9(5)13/h3-5,7H,1-2H2/t3?,4?,5-,7?/m0/s1.
What are the key properties of (6S)-4,10-dioxatricyclo[6.4.0.02,6]dodecane-3,5,9,11-tetrone?
(6S)-4,10-dioxatricyclo[6.4.0.02,6]dodecane-3,5,9,11-tetrone has a molecular weight of 224.17 g/mol, XLogP of -0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4,10-dioxatricyclo[6.4.0.02,6]dodecane-3,5,9,11-tetrone is sourced from PubChem (CID 138605973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).