[(1R,3aR,4S,7aS)-7a-cyano-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate

C20H33NO2 — CID 10543649

IUPAC[(1R,3aR,4S,7aS)-7a-cyano-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
SMILESCC(=O)O[C@H]1CCC[C@]2(C#N)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIInChI=1S/C20H33NO2/c1-14(2)7-5-8-15(3)17-10-11-18-19(23-16(4)22)9-6-12-20(17,18)13-21/h14-15,17-19H,5-12H2,1-4H3/t15-,17-,18+,19+,20+/m1/s1
InChIKeyZVQRMDUMDLJASI-LGKHCZOZSA-N
MW319.49 g/mol
LogP5.10
Rot. Bonds6

About [(1R,3aR,4S,7aS)-7a-cyano-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate

[(1R,3aR,4S,7aS)-7a-cyano-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate (PubChem CID 10543649) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is [(1R,3aR,4S,7aS)-7a-cyano-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate.

Molecular Properties

Compound Name[(1R,3aR,4S,7aS)-7a-cyano-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
PubChem CID10543649
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name[(1R,3aR,4S,7aS)-7a-cyano-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
SMILESCC(=O)O[C@H]1CCC[C@]2(C#N)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIInChI=1S/C20H33NO2/c1-14(2)7-5-8-15(3)17-10-11-18-19(23-16(4)22)9-6-12-20(17,18)13-21/h14-15,17-19H,5-12H2,1-4H3/t15-,17-,18+,19+,20+/m1/s1
InChIKeyZVQRMDUMDLJASI-LGKHCZOZSA-N
XLogP5.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,3aR,4S,7aS)-7a-cyano-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4S,7aS)-7a-cyano-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate?
The IUPAC name of [(1R,3aR,4S,7aS)-7a-cyano-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate (CID 10543649) is [(1R,3aR,4S,7aS)-7a-cyano-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate.
What is the SMILES notation for [(1R,3aR,4S,7aS)-7a-cyano-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate?
The canonical SMILES for [(1R,3aR,4S,7aS)-7a-cyano-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate is CC(=O)O[C@H]1CCC[C@]2(C#N)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12.
What is the InChIKey of [(1R,3aR,4S,7aS)-7a-cyano-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate?
The InChIKey is ZVQRMDUMDLJASI-LGKHCZOZSA-N. The full InChI is InChI=1S/C20H33NO2/c1-14(2)7-5-8-15(3)17-10-11-18-19(23-16(4)22)9-6-12-20(17,18)13-21/h14-15,17-19H,5-12H2,1-4H3/t15-,17-,18+,19+,20+/m1/s1.
What are the key properties of [(1R,3aR,4S,7aS)-7a-cyano-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate?
[(1R,3aR,4S,7aS)-7a-cyano-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate has a molecular weight of 319.49 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4S,7aS)-7a-cyano-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate is sourced from PubChem (CID 10543649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).