2-[(3aR,4R,6aS)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetonitrile

C11H15NO2 — CID 99985590

IUPAC2-[(3aR,4R,6aS)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetonitrile
SMILESC[C@]12CC[C@H](CC#N)[C@@]1(C)CC(=O)O2
InChIInChI=1S/C11H15NO2/c1-10-7-9(13)14-11(10,2)5-3-8(10)4-6-12/h8H,3-5,7H2,1-2H3/t8-,10-,11+/m1/s1
InChIKeyKLBKMHMYFNSUAK-IEBDPFPHSA-N
MW193.25 g/mol
LogP2.02
Rot. Bonds1

About 2-[(3aR,4R,6aS)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetonitrile

2-[(3aR,4R,6aS)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetonitrile (PubChem CID 99985590) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 2-[(3aR,4R,6aS)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3aR,4R,6aS)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetonitrile
PubChem CID99985590
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name2-[(3aR,4R,6aS)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetonitrile
SMILESC[C@]12CC[C@H](CC#N)[C@@]1(C)CC(=O)O2
InChIInChI=1S/C11H15NO2/c1-10-7-9(13)14-11(10,2)5-3-8(10)4-6-12/h8H,3-5,7H2,1-2H3/t8-,10-,11+/m1/s1
InChIKeyKLBKMHMYFNSUAK-IEBDPFPHSA-N
XLogP2.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3aR,4R,6aS)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetonitrile with MolForge

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Related Compounds

2-[(3aR,4S,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetonitrile
CID 99985578
2-[(3aR,4R,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetic acid
CID 99985601
2-[(1S)-2,2-dimethyl-3-oxocyclopentyl]acetonitrile
CID 11030006
2-[(5R)-1,6-dioxo-2-oxaspiro[4.5]decan-4-yl]acetonitrile
CID 101487887
2-(6,6-dimethyloxan-2-yl)acetonitrile
CID 130585691
2-[(1R)-3,3-dimethyl-2-oxocyclobutyl]acetonitrile
CID 130703398
2-[(1R,3R)-2,2,3-trimethylcyclopentyl]acetonitrile
CID 45098299
(3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one
CID 25214033
(5R,6S,8R)-6-hydroxy-4,4,8-trimethyl-1-oxaspiro[4.5]decan-2-one
CID 11789099
(4S)-4-methyl-4-(3,5,7-trimethyl-1-adamantyl)oxetan-2-one
CID 7123511
2-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 53261540
2-[(8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 70047907

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,6aS)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetonitrile?
The IUPAC name of 2-[(3aR,4R,6aS)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetonitrile (CID 99985590) is 2-[(3aR,4R,6aS)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetonitrile.
What is the SMILES notation for 2-[(3aR,4R,6aS)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetonitrile?
The canonical SMILES for 2-[(3aR,4R,6aS)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetonitrile is C[C@]12CC[C@H](CC#N)[C@@]1(C)CC(=O)O2.
What is the InChIKey of 2-[(3aR,4R,6aS)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetonitrile?
The InChIKey is KLBKMHMYFNSUAK-IEBDPFPHSA-N. The full InChI is InChI=1S/C11H15NO2/c1-10-7-9(13)14-11(10,2)5-3-8(10)4-6-12/h8H,3-5,7H2,1-2H3/t8-,10-,11+/m1/s1.
What are the key properties of 2-[(3aR,4R,6aS)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetonitrile?
2-[(3aR,4R,6aS)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetonitrile has a molecular weight of 193.25 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,6aS)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetonitrile is sourced from PubChem (CID 99985590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).