(3R,3aS,6R,7aS)-3,6-dimethyl-7-(3-oxobutyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

C14H22O3 — CID 101224066

IUPAC(3R,3aS,6R,7aS)-3,6-dimethyl-7-(3-oxobutyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESCC(=O)CCC1[C@H](C)CC[C@H]2[C@@H](C)C(=O)O[C@@H]12
InChIInChI=1S/C14H22O3/c1-8-4-6-12-10(3)14(16)17-13(12)11(8)7-5-9(2)15/h8,10-13H,4-7H2,1-3H3/t8-,10-,11?,12+,13+/m1/s1
InChIKeyNJYCGXHQIJNDID-YESGXMESSA-N
MW238.33 g/mol
LogP2.58
Rot. Bonds3

About (3R,3aS,6R,7aS)-3,6-dimethyl-7-(3-oxobutyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

(3R,3aS,6R,7aS)-3,6-dimethyl-7-(3-oxobutyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (PubChem CID 101224066) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (3R,3aS,6R,7aS)-3,6-dimethyl-7-(3-oxobutyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aS,6R,7aS)-3,6-dimethyl-7-(3-oxobutyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
PubChem CID101224066
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(3R,3aS,6R,7aS)-3,6-dimethyl-7-(3-oxobutyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESCC(=O)CCC1[C@H](C)CC[C@H]2[C@@H](C)C(=O)O[C@@H]12
InChIInChI=1S/C14H22O3/c1-8-4-6-12-10(3)14(16)17-13(12)11(8)7-5-9(2)15/h8,10-13H,4-7H2,1-3H3/t8-,10-,11?,12+,13+/m1/s1
InChIKeyNJYCGXHQIJNDID-YESGXMESSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,6R,7aS)-3,6-dimethyl-7-(3-oxobutyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dihydromintlactone
CID 14344497
1(3H)-Isobenzofuranone, 3-butylhexahydro-
CID 12367055
Cadabicilone
CID 325292
2(3H)-Benzofuranone, 3-ethylhexahydro-
CID 108245
(3S,3aS,5aS,9S,9aS,9bR)-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 12315291
(3S)-3,3abeta,4,5,5a,6,7,9,9abeta,9balpha-Decahydro-3beta,5aalpha,9beta-trimethylnaphtho[1,2-b]furan-2,8-dione
CID 10977881
(3R,3aS,5aS,9R,9aS,9bS)-Octahydro-3,5a,9-trimethylnaphtho[1,2-b]furan-2,8(3H,4H)-dione
CID 12315290
2,4-Benzofurandione, hexahydro-3a-methyl-6-(1-methylethyl)-, (3aR-(3a-alpha,6-alpha,7a-alpha))-
CID 55835
Eutyperemophilane A
CID 156581649
(3R,3aS,6R,7aR)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 11194558
(3R,3aR,6R,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 14344495
(3S,3aS,6R,7aR)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 15605914

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6R,7aS)-3,6-dimethyl-7-(3-oxobutyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3R,3aS,6R,7aS)-3,6-dimethyl-7-(3-oxobutyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (CID 101224066) is (3R,3aS,6R,7aS)-3,6-dimethyl-7-(3-oxobutyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3R,3aS,6R,7aS)-3,6-dimethyl-7-(3-oxobutyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3R,3aS,6R,7aS)-3,6-dimethyl-7-(3-oxobutyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is CC(=O)CCC1[C@H](C)CC[C@H]2[C@@H](C)C(=O)O[C@@H]12.
What is the InChIKey of (3R,3aS,6R,7aS)-3,6-dimethyl-7-(3-oxobutyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The InChIKey is NJYCGXHQIJNDID-YESGXMESSA-N. The full InChI is InChI=1S/C14H22O3/c1-8-4-6-12-10(3)14(16)17-13(12)11(8)7-5-9(2)15/h8,10-13H,4-7H2,1-3H3/t8-,10-,11?,12+,13+/m1/s1.
What are the key properties of (3R,3aS,6R,7aS)-3,6-dimethyl-7-(3-oxobutyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
(3R,3aS,6R,7aS)-3,6-dimethyl-7-(3-oxobutyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6R,7aS)-3,6-dimethyl-7-(3-oxobutyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 101224066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).