(3S,3aR,4R,4aS,8aR,9aS)-4-[2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethynyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

C22H33NO2 — CID 10315426

IUPAC(3S,3aR,4R,4aS,8aR,9aS)-4-[2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethynyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](C#C[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIInChI=1S/C22H33NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h14-21H,4-10,13H2,1-3H3/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1
InChIKeyRQPHVQRRFIQPNU-DEPSAMCGSA-N
MW343.51 g/mol
LogP3.87
Rot. Bonds

About (3S,3aR,4R,4aS,8aR,9aS)-4-[2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethynyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

(3S,3aR,4R,4aS,8aR,9aS)-4-[2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethynyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 10315426) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (3S,3aR,4R,4aS,8aR,9aS)-4-[2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethynyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aR,4R,4aS,8aR,9aS)-4-[2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethynyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID10315426
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(3S,3aR,4R,4aS,8aR,9aS)-4-[2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethynyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](C#C[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIInChI=1S/C22H33NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h14-21H,4-10,13H2,1-3H3/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1
InChIKeyRQPHVQRRFIQPNU-DEPSAMCGSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S,3aR,4R,4aS,8aR,9aS)-4-[2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethynyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4R,4aS,8aR,9aS)-4-[2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethynyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of (3S,3aR,4R,4aS,8aR,9aS)-4-[2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethynyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (CID 10315426) is (3S,3aR,4R,4aS,8aR,9aS)-4-[2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethynyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for (3S,3aR,4R,4aS,8aR,9aS)-4-[2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethynyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for (3S,3aR,4R,4aS,8aR,9aS)-4-[2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethynyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](C#C[C@H]3CCC[C@H](C)N3C)[C@@H]12.
What is the InChIKey of (3S,3aR,4R,4aS,8aR,9aS)-4-[2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethynyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is RQPHVQRRFIQPNU-DEPSAMCGSA-N. The full InChI is InChI=1S/C22H33NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h14-21H,4-10,13H2,1-3H3/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1.
What are the key properties of (3S,3aR,4R,4aS,8aR,9aS)-4-[2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethynyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
(3S,3aR,4R,4aS,8aR,9aS)-4-[2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethynyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 343.51 g/mol, XLogP of 3.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4R,4aS,8aR,9aS)-4-[2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethynyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 10315426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).