(3aR,3bS,5aS,8aS,8bS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one

C22H27NO2 — CID 58356460

IUPAC(3aR,3bS,5aS,8aS,8bS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one
SMILESC[C@]12CC(=O)OC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIInChI=1S/C22H27NO2/c1-21-10-9-18-15(5-8-19-22(18,2)12-20(24)25-19)17(21)7-6-16(21)14-4-3-11-23-13-14/h3-4,6,11,13,15,17-19H,5,7-10,12H2,1-2H3/t15-,17-,18-,19?,21+,22+/m0/s1
InChIKeyWVXIGFOVYGHNBK-UPRQKNBMSA-N
MW337.46 g/mol
LogP4.63
Rot. Bonds1

About (3aR,3bS,5aS,8aS,8bS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one

(3aR,3bS,5aS,8aS,8bS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one (PubChem CID 58356460) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (3aR,3bS,5aS,8aS,8bS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aR,3bS,5aS,8aS,8bS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one
PubChem CID58356460
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(3aR,3bS,5aS,8aS,8bS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one
SMILESC[C@]12CC(=O)OC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIInChI=1S/C22H27NO2/c1-21-10-9-18-15(5-8-19-22(18,2)12-20(24)25-19)17(21)7-6-16(21)14-4-3-11-23-13-14/h3-4,6,11,13,15,17-19H,5,7-10,12H2,1-2H3/t15-,17-,18-,19?,21+,22+/m0/s1
InChIKeyWVXIGFOVYGHNBK-UPRQKNBMSA-N
XLogP4.63
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,3bS,5aS,8aS,8bS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,3bS,5aS,8aS,8bS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one?
The IUPAC name of (3aR,3bS,5aS,8aS,8bS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one (CID 58356460) is (3aR,3bS,5aS,8aS,8bS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one.
What is the SMILES notation for (3aR,3bS,5aS,8aS,8bS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one?
The canonical SMILES for (3aR,3bS,5aS,8aS,8bS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one is C[C@]12CC(=O)OC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12.
What is the InChIKey of (3aR,3bS,5aS,8aS,8bS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one?
The InChIKey is WVXIGFOVYGHNBK-UPRQKNBMSA-N. The full InChI is InChI=1S/C22H27NO2/c1-21-10-9-18-15(5-8-19-22(18,2)12-20(24)25-19)17(21)7-6-16(21)14-4-3-11-23-13-14/h3-4,6,11,13,15,17-19H,5,7-10,12H2,1-2H3/t15-,17-,18-,19?,21+,22+/m0/s1.
What are the key properties of (3aR,3bS,5aS,8aS,8bS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one?
(3aR,3bS,5aS,8aS,8bS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one has a molecular weight of 337.46 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bS,5aS,8aS,8bS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one is sourced from PubChem (CID 58356460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).