(3aR,7aS)-2-methylspiro[3a,4,5,6,7,7a-hexahydroisoindole-3,5'-oxolane]-1,2'-dione

C12H17NO3 — CID 138971036

IUPAC(3aR,7aS)-2-methylspiro[3a,4,5,6,7,7a-hexahydroisoindole-3,5'-oxolane]-1,2'-dione
SMILESCN1C(=O)[C@H]2CCCC[C@H]2C12CCC(=O)O2
InChIInChI=1S/C12H17NO3/c1-13-11(15)8-4-2-3-5-9(8)12(13)7-6-10(14)16-12/h8-9H,2-7H2,1H3/t8-,9+,12?/m0/s1
InChIKeyRPTWABPQXARUMV-JIMHFIIXSA-N
MW223.27 g/mol
LogP1.30
Rot. Bonds

About (3aR,7aS)-2-methylspiro[3a,4,5,6,7,7a-hexahydroisoindole-3,5'-oxolane]-1,2'-dione

(3aR,7aS)-2-methylspiro[3a,4,5,6,7,7a-hexahydroisoindole-3,5'-oxolane]-1,2'-dione (PubChem CID 138971036) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (3aR,7aS)-2-methylspiro[3a,4,5,6,7,7a-hexahydroisoindole-3,5'-oxolane]-1,2'-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-methylspiro[3a,4,5,6,7,7a-hexahydroisoindole-3,5'-oxolane]-1,2'-dione
PubChem CID138971036
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(3aR,7aS)-2-methylspiro[3a,4,5,6,7,7a-hexahydroisoindole-3,5'-oxolane]-1,2'-dione
SMILESCN1C(=O)[C@H]2CCCC[C@H]2C12CCC(=O)O2
InChIInChI=1S/C12H17NO3/c1-13-11(15)8-4-2-3-5-9(8)12(13)7-6-10(14)16-12/h8-9H,2-7H2,1H3/t8-,9+,12?/m0/s1
InChIKeyRPTWABPQXARUMV-JIMHFIIXSA-N
XLogP1.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-methylspiro[3a,4,5,6,7,7a-hexahydroisoindole-3,5'-oxolane]-1,2'-dione?
The IUPAC name of (3aR,7aS)-2-methylspiro[3a,4,5,6,7,7a-hexahydroisoindole-3,5'-oxolane]-1,2'-dione (CID 138971036) is (3aR,7aS)-2-methylspiro[3a,4,5,6,7,7a-hexahydroisoindole-3,5'-oxolane]-1,2'-dione.
What is the SMILES notation for (3aR,7aS)-2-methylspiro[3a,4,5,6,7,7a-hexahydroisoindole-3,5'-oxolane]-1,2'-dione?
The canonical SMILES for (3aR,7aS)-2-methylspiro[3a,4,5,6,7,7a-hexahydroisoindole-3,5'-oxolane]-1,2'-dione is CN1C(=O)[C@H]2CCCC[C@H]2C12CCC(=O)O2.
What is the InChIKey of (3aR,7aS)-2-methylspiro[3a,4,5,6,7,7a-hexahydroisoindole-3,5'-oxolane]-1,2'-dione?
The InChIKey is RPTWABPQXARUMV-JIMHFIIXSA-N. The full InChI is InChI=1S/C12H17NO3/c1-13-11(15)8-4-2-3-5-9(8)12(13)7-6-10(14)16-12/h8-9H,2-7H2,1H3/t8-,9+,12?/m0/s1.
What are the key properties of (3aR,7aS)-2-methylspiro[3a,4,5,6,7,7a-hexahydroisoindole-3,5'-oxolane]-1,2'-dione?
(3aR,7aS)-2-methylspiro[3a,4,5,6,7,7a-hexahydroisoindole-3,5'-oxolane]-1,2'-dione has a molecular weight of 223.27 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-methylspiro[3a,4,5,6,7,7a-hexahydroisoindole-3,5'-oxolane]-1,2'-dione is sourced from PubChem (CID 138971036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).