(1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione

C9H10O4 — CID 131985112

IUPAC(1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione
SMILESO=C1C[C@@]2(C[C@@H]3CC[C@H]2O3)C(=O)O1
InChIInChI=1S/C9H10O4/c10-7-4-9(8(11)13-7)3-5-1-2-6(9)12-5/h5-6H,1-4H2/t5-,6+,9+/m0/s1
InChIKeyISGCOLJMVICJFX-CCGCGBOQSA-N
MW182.17 g/mol
LogP0.40
Rot. Bonds

About (1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione

(1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione (PubChem CID 131985112) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is (1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione.

Molecular Properties

Compound Name(1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione
PubChem CID131985112
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name(1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione
SMILESO=C1C[C@@]2(C[C@@H]3CC[C@H]2O3)C(=O)O1
InChIInChI=1S/C9H10O4/c10-7-4-9(8(11)13-7)3-5-1-2-6(9)12-5/h5-6H,1-4H2/t5-,6+,9+/m0/s1
InChIKeyISGCOLJMVICJFX-CCGCGBOQSA-N
XLogP0.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione with MolForge

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Related Compounds

Cantharidin
CID 5944
Hexahydro-3a,7a-dimethyl-4,7-epoxyisobenzofuran-1,3-dione
CID 2545
(3aR,7aS)-3a,7a-dimethylhexahydro-4,7-epoxy-2-benzofuran-1,3-dione
CID 6708701
Tocris-1548
CID 6604882
(2R,6R)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 16757846
rel-(3aR,4S,7R,7aS)-Hexahydro-3a,7a-dimethyl-4,7-epoxyisobenzofuran-1,3-dione
CID 6603787
1H,3H-4,7-Epoxy-3a,7a-methanoisobenzofuran-1,3-dione, tetrahydro-, (3a-alpha,4-beta,7-beta,7a-alpha)-
CID 3065930
(1S,2S,6R,7R)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3032278
Spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
CID 59850797
(1S,2S,6S,7R)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 50909119
(1S,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 10219801
6,8-Diethyl-2,7-dioxaspiro[4.4]nonane-1,3-dione
CID 20743803

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione?
The IUPAC name of (1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione (CID 131985112) is (1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione.
What is the SMILES notation for (1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione?
The canonical SMILES for (1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione is O=C1C[C@@]2(C[C@@H]3CC[C@H]2O3)C(=O)O1.
What is the InChIKey of (1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione?
The InChIKey is ISGCOLJMVICJFX-CCGCGBOQSA-N. The full InChI is InChI=1S/C9H10O4/c10-7-4-9(8(11)13-7)3-5-1-2-6(9)12-5/h5-6H,1-4H2/t5-,6+,9+/m0/s1.
What are the key properties of (1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione?
(1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione has a molecular weight of 182.17 g/mol, XLogP of 0.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione is sourced from PubChem (CID 131985112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).