(3aR)-1-[4-[(1R,3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]but-2-ynyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one

C22H30O2 — CID 90464428

IUPAC(3aR)-1-[4-[(1R,3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]but-2-ynyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
SMILESO=C1C[C@H]2CCCCC2C1CC#CC[C@H]1C(=O)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C22H30O2/c23-21-13-15-7-1-3-9-17(15)19(21)11-5-6-12-20-18-10-4-2-8-16(18)14-22(20)24/h15-20H,1-4,7-14H2/t15-,16-,17+,18?,19-,20?/m1/s1
InChIKeyUIIWEFFALCEWEG-PBXZBPANSA-N
MW326.48 g/mol
LogP4.56
Rot. Bonds2

About (3aR)-1-[4-[(1R,3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]but-2-ynyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one

(3aR)-1-[4-[(1R,3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]but-2-ynyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one (PubChem CID 90464428) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (3aR)-1-[4-[(1R,3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]but-2-ynyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one.

Molecular Properties

Compound Name(3aR)-1-[4-[(1R,3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]but-2-ynyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
PubChem CID90464428
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(3aR)-1-[4-[(1R,3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]but-2-ynyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
SMILESO=C1C[C@H]2CCCCC2C1CC#CC[C@H]1C(=O)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C22H30O2/c23-21-13-15-7-1-3-9-17(15)19(21)11-5-6-12-20-18-10-4-2-8-16(18)14-22(20)24/h15-20H,1-4,7-14H2/t15-,16-,17+,18?,19-,20?/m1/s1
InChIKeyUIIWEFFALCEWEG-PBXZBPANSA-N
XLogP4.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR)-1-[4-[(1R,3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]but-2-ynyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aR)-1-[4-[(1R,3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]but-2-ynyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one?
The IUPAC name of (3aR)-1-[4-[(1R,3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]but-2-ynyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one (CID 90464428) is (3aR)-1-[4-[(1R,3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]but-2-ynyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one.
What is the SMILES notation for (3aR)-1-[4-[(1R,3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]but-2-ynyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one?
The canonical SMILES for (3aR)-1-[4-[(1R,3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]but-2-ynyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one is O=C1C[C@H]2CCCCC2C1CC#CC[C@H]1C(=O)C[C@H]2CCCC[C@@H]21.
What is the InChIKey of (3aR)-1-[4-[(1R,3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]but-2-ynyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one?
The InChIKey is UIIWEFFALCEWEG-PBXZBPANSA-N. The full InChI is InChI=1S/C22H30O2/c23-21-13-15-7-1-3-9-17(15)19(21)11-5-6-12-20-18-10-4-2-8-16(18)14-22(20)24/h15-20H,1-4,7-14H2/t15-,16-,17+,18?,19-,20?/m1/s1.
What are the key properties of (3aR)-1-[4-[(1R,3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]but-2-ynyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one?
(3aR)-1-[4-[(1R,3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]but-2-ynyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one has a molecular weight of 326.48 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1-[4-[(1R,3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]but-2-ynyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one is sourced from PubChem (CID 90464428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).