(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone

C9H6O6 — CID 98051691

IUPAC(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
SMILESO=C1OC(=O)[C@@H]2C[C@H]3C(=O)OC(=O)[C@H]3[C@@H]12
InChIInChI=1S/C9H6O6/c10-6-2-1-3-5(4(2)8(12)14-6)9(13)15-7(3)11/h2-5H,1H2/t2-,3-,4-,5+/m1/s1
InChIKeyNLWBEORDOPDUPM-AIHAYLRMSA-N
MW210.14 g/mol
LogP-0.98
Rot. Bonds

About (1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone

(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone (PubChem CID 98051691) has the molecular formula C9H6O6 and a molecular weight of 210.14 g/mol. Its IUPAC name is (1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone.

Molecular Properties

Compound Name(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
PubChem CID98051691
Molecular FormulaC9H6O6
Molecular Weight210.14 g/mol
Exact Mass210.02
IUPAC Name(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
SMILESO=C1OC(=O)[C@@H]2C[C@H]3C(=O)OC(=O)[C@H]3[C@@H]12
InChIInChI=1S/C9H6O6/c10-6-2-1-3-5(4(2)8(12)14-6)9(13)15-7(3)11/h2-5H,1H2/t2-,3-,4-,5+/m1/s1
InChIKeyNLWBEORDOPDUPM-AIHAYLRMSA-N
XLogP-0.98
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.14
LogP ≤ 5-0.98
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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Related Compounds

5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 157351568
(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102
(1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 177445418
4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone
CID 118582282
(1S,2R,7S,8S)-4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone
CID 98108671
11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
CID 12651755
(1R,3R,6R,8R,9R,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
CID 98557799
(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone
CID 130369269
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;methane;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 158257387
4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone
CID 147748464
(1R,3R,6R,8R,9S,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-2(7),4-diene-10,12-dione
CID 124923051
4,10-dioxatetracyclo[5.5.0.02,6.08,12]dodecane-3,5,9,11-tetrone
CID 12717041

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone?
The IUPAC name of (1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone (CID 98051691) is (1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone.
What is the SMILES notation for (1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone?
The canonical SMILES for (1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone is O=C1OC(=O)[C@@H]2C[C@H]3C(=O)OC(=O)[C@H]3[C@@H]12.
What is the InChIKey of (1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone?
The InChIKey is NLWBEORDOPDUPM-AIHAYLRMSA-N. The full InChI is InChI=1S/C9H6O6/c10-6-2-1-3-5(4(2)8(12)14-6)9(13)15-7(3)11/h2-5H,1H2/t2-,3-,4-,5+/m1/s1.
What are the key properties of (1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone?
(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone has a molecular weight of 210.14 g/mol, XLogP of -0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone is sourced from PubChem (CID 98051691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).