(1R,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethylspiro[3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,2'-oxolane]-7-one

C21H31NO2 — CID 45482911

IUPAC(1R,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethylspiro[3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,2'-oxolane]-7-one
SMILESC[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCCO1
InChIInChI=1S/C21H31NO2/c1-19-10-8-18(23)22-17(19)5-4-14-15(19)6-11-20(2)16(14)7-12-21(20)9-3-13-24-21/h8,10,14-17H,3-7,9,11-13H2,1-2H3,(H,22,23)/t14-,15+,16+,17-,19-,20+,21+/m1/s1
InChIKeyPJPLXNAOJADMRD-ROVFHEEESA-N
MW329.48 g/mol
LogP3.83
Rot. Bonds

About (1R,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethylspiro[3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,2'-oxolane]-7-one

(1R,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethylspiro[3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,2'-oxolane]-7-one (PubChem CID 45482911) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is (1R,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethylspiro[3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,2'-oxolane]-7-one.

Molecular Properties

Compound Name(1R,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethylspiro[3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,2'-oxolane]-7-one
PubChem CID45482911
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name(1R,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethylspiro[3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,2'-oxolane]-7-one
SMILESC[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCCO1
InChIInChI=1S/C21H31NO2/c1-19-10-8-18(23)22-17(19)5-4-14-15(19)6-11-20(2)16(14)7-12-21(20)9-3-13-24-21/h8,10,14-17H,3-7,9,11-13H2,1-2H3,(H,22,23)/t14-,15+,16+,17-,19-,20+,21+/m1/s1
InChIKeyPJPLXNAOJADMRD-ROVFHEEESA-N
XLogP3.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethylspiro[3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,2'-oxolane]-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethylspiro[3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,2'-oxolane]-7-one?
The IUPAC name of (1R,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethylspiro[3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,2'-oxolane]-7-one (CID 45482911) is (1R,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethylspiro[3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,2'-oxolane]-7-one.
What is the SMILES notation for (1R,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethylspiro[3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,2'-oxolane]-7-one?
The canonical SMILES for (1R,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethylspiro[3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,2'-oxolane]-7-one is C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCCO1.
What is the InChIKey of (1R,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethylspiro[3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,2'-oxolane]-7-one?
The InChIKey is PJPLXNAOJADMRD-ROVFHEEESA-N. The full InChI is InChI=1S/C21H31NO2/c1-19-10-8-18(23)22-17(19)5-4-14-15(19)6-11-20(2)16(14)7-12-21(20)9-3-13-24-21/h8,10,14-17H,3-7,9,11-13H2,1-2H3,(H,22,23)/t14-,15+,16+,17-,19-,20+,21+/m1/s1.
What are the key properties of (1R,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethylspiro[3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,2'-oxolane]-7-one?
(1R,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethylspiro[3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,2'-oxolane]-7-one has a molecular weight of 329.48 g/mol, XLogP of 3.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethylspiro[3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,2'-oxolane]-7-one is sourced from PubChem (CID 45482911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).