(3aR,4aS,5S,5aR,6aR)-5a-methyl-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one

C14H20O3 — CID 11085783

IUPAC(3aR,4aS,5S,5aR,6aR)-5a-methyl-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one
SMILESCC(=O)CC[C@H]1[C@@H]2C[C@@H]3CC(=O)O[C@@H]3C[C@]12C
InChIInChI=1S/C14H20O3/c1-8(15)3-4-10-11-5-9-6-13(16)17-12(9)7-14(10,11)2/h9-12H,3-7H2,1-2H3/t9-,10+,11+,12-,14-/m1/s1
InChIKeyLIJDYZGUNKMLPB-OIRVYTLQSA-N
MW236.31 g/mol
LogP2.33
Rot. Bonds3

About (3aR,4aS,5S,5aR,6aR)-5a-methyl-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one

(3aR,4aS,5S,5aR,6aR)-5a-methyl-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one (PubChem CID 11085783) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3aR,4aS,5S,5aR,6aR)-5a-methyl-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aR,4aS,5S,5aR,6aR)-5a-methyl-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one
PubChem CID11085783
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(3aR,4aS,5S,5aR,6aR)-5a-methyl-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one
SMILESCC(=O)CC[C@H]1[C@@H]2C[C@@H]3CC(=O)O[C@@H]3C[C@]12C
InChIInChI=1S/C14H20O3/c1-8(15)3-4-10-11-5-9-6-13(16)17-12(9)7-14(10,11)2/h9-12H,3-7H2,1-2H3/t9-,10+,11+,12-,14-/m1/s1
InChIKeyLIJDYZGUNKMLPB-OIRVYTLQSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,4aS,5S,5aR,6aR)-5a-methyl-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one with MolForge

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Related Compounds

(3aR,4aS,5R,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one
CID 124708380
(3aS,4aR,5R,5aS,6aS)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one
CID 11776781
4-[(3aR,4aS,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl acetate
CID 57343411
1-(3-hydroxybutyl)-1a-methyl-5-propan-2-ylidene-1,2,2a,3,6,6a,7,7a-octahydrocyclopropa[b]naphthalen-4-one
CID 163076429
4-[(1R)-2,2-dimethylcyclopropyl]butan-2-one
CID 134971339
1-methyl-2-pentylbicyclo[1.1.0]butane
CID 90877052
(3aR,4aR,8aR,9aR)-8a-methyl-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,5-dione
CID 10889494
4-[(1R,3S)-2,2-dichloro-3-hydroxycyclopropyl]butan-2-one
CID 130841191
4-(2,2-dichloro-3-hydroxycyclopropyl)butan-2-one
CID 130143793
4-[(1R,2S)-2-methylcyclopropyl]butan-2-one
CID 45085231
4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)butan-2-one
CID 134964412
3-(3-oxobutyl)-1,4-dioxane-2,5-dione
CID 58083912

Frequently Asked Questions

What is the IUPAC name of (3aR,4aS,5S,5aR,6aR)-5a-methyl-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one?
The IUPAC name of (3aR,4aS,5S,5aR,6aR)-5a-methyl-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one (CID 11085783) is (3aR,4aS,5S,5aR,6aR)-5a-methyl-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one.
What is the SMILES notation for (3aR,4aS,5S,5aR,6aR)-5a-methyl-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one?
The canonical SMILES for (3aR,4aS,5S,5aR,6aR)-5a-methyl-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one is CC(=O)CC[C@H]1[C@@H]2C[C@@H]3CC(=O)O[C@@H]3C[C@]12C.
What is the InChIKey of (3aR,4aS,5S,5aR,6aR)-5a-methyl-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one?
The InChIKey is LIJDYZGUNKMLPB-OIRVYTLQSA-N. The full InChI is InChI=1S/C14H20O3/c1-8(15)3-4-10-11-5-9-6-13(16)17-12(9)7-14(10,11)2/h9-12H,3-7H2,1-2H3/t9-,10+,11+,12-,14-/m1/s1.
What are the key properties of (3aR,4aS,5S,5aR,6aR)-5a-methyl-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one?
(3aR,4aS,5S,5aR,6aR)-5a-methyl-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one has a molecular weight of 236.31 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aS,5S,5aR,6aR)-5a-methyl-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one is sourced from PubChem (CID 11085783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).