(2S,8R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodeca-4(6),10-diene-3,7-dione

C11H8O3 — CID 10219736

IUPAC(2S,8R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodeca-4(6),10-diene-3,7-dione
SMILESO=C1C2=C(O2)C(=O)[C@H]2C3C=CC(C3)[C@@H]12
InChIInChI=1S/C11H8O3/c12-8-6-4-1-2-5(3-4)7(6)9(13)11-10(8)14-11/h1-2,4-7H,3H2/t4?,5?,6-,7+
InChIKeyARUKQRCBTMQCQL-CYDAGYADSA-N
MW188.18 g/mol
LogP0.82
Rot. Bonds

About (2S,8R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodeca-4(6),10-diene-3,7-dione

(2S,8R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodeca-4(6),10-diene-3,7-dione (PubChem CID 10219736) has the molecular formula C11H8O3 and a molecular weight of 188.18 g/mol. Its IUPAC name is (2S,8R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodeca-4(6),10-diene-3,7-dione.

Molecular Properties

Compound Name(2S,8R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodeca-4(6),10-diene-3,7-dione
PubChem CID10219736
Molecular FormulaC11H8O3
Molecular Weight188.18 g/mol
Exact Mass188.05
IUPAC Name(2S,8R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodeca-4(6),10-diene-3,7-dione
SMILESO=C1C2=C(O2)C(=O)[C@H]2C3C=CC(C3)[C@@H]12
InChIInChI=1S/C11H8O3/c12-8-6-4-1-2-5(3-4)7(6)9(13)11-10(8)14-11/h1-2,4-7H,3H2/t4?,5?,6-,7+
InChIKeyARUKQRCBTMQCQL-CYDAGYADSA-N
XLogP0.82
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4,4a, 8a-Tetrahydro-6-methoxy-1,4-methanonaphthalene-5,8-dione
CID 13284018
4,5-Dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 14607457
4,5-Dimethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 67670829
(1R,8S)-4,5-di((113C)methoxy)-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 10243820
(1R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 10264061
(1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 10562617
(1R,2S,7R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 10879495
(1S,8R)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 10943926
(1R,2S,7R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 10977798
(1R,2S,7R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 11032260
(1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 11459300
(1S,2R,8S,9R)-4-methoxy-5-methyltricyclo[7.2.1.02,8]dodeca-4,10-diene-3,7-dione
CID 15701461

Frequently Asked Questions

What is the IUPAC name of (2S,8R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodeca-4(6),10-diene-3,7-dione?
The IUPAC name of (2S,8R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodeca-4(6),10-diene-3,7-dione (CID 10219736) is (2S,8R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodeca-4(6),10-diene-3,7-dione.
What is the SMILES notation for (2S,8R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodeca-4(6),10-diene-3,7-dione?
The canonical SMILES for (2S,8R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodeca-4(6),10-diene-3,7-dione is O=C1C2=C(O2)C(=O)[C@H]2C3C=CC(C3)[C@@H]12.
What is the InChIKey of (2S,8R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodeca-4(6),10-diene-3,7-dione?
The InChIKey is ARUKQRCBTMQCQL-CYDAGYADSA-N. The full InChI is InChI=1S/C11H8O3/c12-8-6-4-1-2-5(3-4)7(6)9(13)11-10(8)14-11/h1-2,4-7H,3H2/t4?,5?,6-,7+.
What are the key properties of (2S,8R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodeca-4(6),10-diene-3,7-dione?
(2S,8R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodeca-4(6),10-diene-3,7-dione has a molecular weight of 188.18 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodeca-4(6),10-diene-3,7-dione is sourced from PubChem (CID 10219736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).