(1aS,2S,2aS,4R,5aS,6aR)-2,2a-dimethyl-4'-methylidenespiro[1a,2,5,5a,6,6a-hexahydroindeno[5,6-b]oxirene-4,3'-oxolane]-2',3-dione

C15H18O4 — CID 10587551

IUPAC(1aS,2S,2aS,4R,5aS,6aR)-2,2a-dimethyl-4'-methylidenespiro[1a,2,5,5a,6,6a-hexahydroindeno[5,6-b]oxirene-4,3'-oxolane]-2',3-dione
SMILESC=C1COC(=O)[C@]12C[C@H]1C[C@H]3O[C@H]3[C@@H](C)[C@@]1(C)C2=O
InChIInChI=1S/C15H18O4/c1-7-6-18-13(17)15(7)5-9-4-10-11(19-10)8(2)14(9,3)12(15)16/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-,11+,14-,15-/m1/s1
InChIKeySPBCKMSFLJUBDT-HXQJMZMJSA-N
MW262.30 g/mol
LogP1.49
Rot. Bonds

About (1aS,2S,2aS,4R,5aS,6aR)-2,2a-dimethyl-4'-methylidenespiro[1a,2,5,5a,6,6a-hexahydroindeno[5,6-b]oxirene-4,3'-oxolane]-2',3-dione

(1aS,2S,2aS,4R,5aS,6aR)-2,2a-dimethyl-4'-methylidenespiro[1a,2,5,5a,6,6a-hexahydroindeno[5,6-b]oxirene-4,3'-oxolane]-2',3-dione (PubChem CID 10587551) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (1aS,2S,2aS,4R,5aS,6aR)-2,2a-dimethyl-4'-methylidenespiro[1a,2,5,5a,6,6a-hexahydroindeno[5,6-b]oxirene-4,3'-oxolane]-2',3-dione.

Molecular Properties

Compound Name(1aS,2S,2aS,4R,5aS,6aR)-2,2a-dimethyl-4'-methylidenespiro[1a,2,5,5a,6,6a-hexahydroindeno[5,6-b]oxirene-4,3'-oxolane]-2',3-dione
PubChem CID10587551
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(1aS,2S,2aS,4R,5aS,6aR)-2,2a-dimethyl-4'-methylidenespiro[1a,2,5,5a,6,6a-hexahydroindeno[5,6-b]oxirene-4,3'-oxolane]-2',3-dione
SMILESC=C1COC(=O)[C@]12C[C@H]1C[C@H]3O[C@H]3[C@@H](C)[C@@]1(C)C2=O
InChIInChI=1S/C15H18O4/c1-7-6-18-13(17)15(7)5-9-4-10-11(19-10)8(2)14(9,3)12(15)16/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-,11+,14-,15-/m1/s1
InChIKeySPBCKMSFLJUBDT-HXQJMZMJSA-N
XLogP1.49
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1aS,2S,2aS,4R,5aS,6aR)-2,2a-dimethyl-4'-methylidenespiro[1a,2,5,5a,6,6a-hexahydroindeno[5,6-b]oxirene-4,3'-oxolane]-2',3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,2S,2aS,4R,5aS,6aR)-2,2a-dimethyl-4'-methylidenespiro[1a,2,5,5a,6,6a-hexahydroindeno[5,6-b]oxirene-4,3'-oxolane]-2',3-dione?
The IUPAC name of (1aS,2S,2aS,4R,5aS,6aR)-2,2a-dimethyl-4'-methylidenespiro[1a,2,5,5a,6,6a-hexahydroindeno[5,6-b]oxirene-4,3'-oxolane]-2',3-dione (CID 10587551) is (1aS,2S,2aS,4R,5aS,6aR)-2,2a-dimethyl-4'-methylidenespiro[1a,2,5,5a,6,6a-hexahydroindeno[5,6-b]oxirene-4,3'-oxolane]-2',3-dione.
What is the SMILES notation for (1aS,2S,2aS,4R,5aS,6aR)-2,2a-dimethyl-4'-methylidenespiro[1a,2,5,5a,6,6a-hexahydroindeno[5,6-b]oxirene-4,3'-oxolane]-2',3-dione?
The canonical SMILES for (1aS,2S,2aS,4R,5aS,6aR)-2,2a-dimethyl-4'-methylidenespiro[1a,2,5,5a,6,6a-hexahydroindeno[5,6-b]oxirene-4,3'-oxolane]-2',3-dione is C=C1COC(=O)[C@]12C[C@H]1C[C@H]3O[C@H]3[C@@H](C)[C@@]1(C)C2=O.
What is the InChIKey of (1aS,2S,2aS,4R,5aS,6aR)-2,2a-dimethyl-4'-methylidenespiro[1a,2,5,5a,6,6a-hexahydroindeno[5,6-b]oxirene-4,3'-oxolane]-2',3-dione?
The InChIKey is SPBCKMSFLJUBDT-HXQJMZMJSA-N. The full InChI is InChI=1S/C15H18O4/c1-7-6-18-13(17)15(7)5-9-4-10-11(19-10)8(2)14(9,3)12(15)16/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-,11+,14-,15-/m1/s1.
What are the key properties of (1aS,2S,2aS,4R,5aS,6aR)-2,2a-dimethyl-4'-methylidenespiro[1a,2,5,5a,6,6a-hexahydroindeno[5,6-b]oxirene-4,3'-oxolane]-2',3-dione?
(1aS,2S,2aS,4R,5aS,6aR)-2,2a-dimethyl-4'-methylidenespiro[1a,2,5,5a,6,6a-hexahydroindeno[5,6-b]oxirene-4,3'-oxolane]-2',3-dione has a molecular weight of 262.30 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2S,2aS,4R,5aS,6aR)-2,2a-dimethyl-4'-methylidenespiro[1a,2,5,5a,6,6a-hexahydroindeno[5,6-b]oxirene-4,3'-oxolane]-2',3-dione is sourced from PubChem (CID 10587551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).