(1S,2S,6S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione

C9H8O3 — CID 12992053

IUPAC(1S,2S,6S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione
SMILESO=C1OC[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1=O
InChIInChI=1S/C9H8O3/c10-8-4-1-2-5(8)7-6(4)3-12-9(7)11/h1-2,4-7H,3H2/t4-,5+,6+,7-/m1/s1
InChIKeyBOCDRMNGIYNUNK-JRTVQGFMSA-N
MW164.16 g/mol
LogP0.16
Rot. Bonds

About (1S,2S,6S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione

(1S,2S,6S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione (PubChem CID 12992053) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is (1S,2S,6S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione.

Molecular Properties

Compound Name(1S,2S,6S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione
PubChem CID12992053
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name(1S,2S,6S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione
SMILESO=C1OC[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1=O
InChIInChI=1S/C9H8O3/c10-8-4-1-2-5(8)7-6(4)3-12-9(7)11/h1-2,4-7H,3H2/t4-,5+,6+,7-/m1/s1
InChIKeyBOCDRMNGIYNUNK-JRTVQGFMSA-N
XLogP0.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,6S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione with MolForge

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Related Compounds

826-62-0
CID 13223
Methyl nadic anhydride
CID 32802
Carbic anhydride
CID 2723766
Himic anhydride
CID 637794
3a-Methyl-3a,4,7,7a-tetrahydro-4,7-methano-2-benzofuran-1,3-dione
CID 281947
Methylnadic anhydride
CID 6602188
3a,4,7,7a-Tetrahydro-4,7-methano-2-benzofuran-1(3H)-one
CID 262983
4-Oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 384298
(2r,6s)-4-Oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 75977
3a,4,7,7a-Tetrahydro-8-methyl-4,7-methanoisobenzofuran-1,3-dione
CID 20624593
cis-5-Norbornene-endo-2,3-dicarboxylic anhydride
CID 9964188
cis-5-Norbornene-exo-2,3-dicarboxylic anhydride
CID 98507

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione?
The IUPAC name of (1S,2S,6S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione (CID 12992053) is (1S,2S,6S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione.
What is the SMILES notation for (1S,2S,6S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione?
The canonical SMILES for (1S,2S,6S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione is O=C1OC[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1=O.
What is the InChIKey of (1S,2S,6S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione?
The InChIKey is BOCDRMNGIYNUNK-JRTVQGFMSA-N. The full InChI is InChI=1S/C9H8O3/c10-8-4-1-2-5(8)7-6(4)3-12-9(7)11/h1-2,4-7H,3H2/t4-,5+,6+,7-/m1/s1.
What are the key properties of (1S,2S,6S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione?
(1S,2S,6S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione has a molecular weight of 164.16 g/mol, XLogP of 0.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione is sourced from PubChem (CID 12992053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).