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

C14H24O2 — CID 156623899

IUPAC(3R,3aS,6S)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
SMILESCCCC[C@@]1(C)CC[C@@H]2C(C1)OC(=O)[C@@H]2C
InChIInChI=1S/C14H24O2/c1-4-5-7-14(3)8-6-11-10(2)13(15)16-12(11)9-14/h10-12H,4-9H2,1-3H3/t10-,11+,12?,14+/m1/s1
InChIKeyUSZBKKUPRDUJBO-SOIPSNBUSA-N
MW224.34 g/mol
LogP3.54
Rot. Bonds3

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

(3R,3aS,6S)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one (PubChem CID 156623899) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (3R,3aS,6S)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aS,6S)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
PubChem CID156623899
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(3R,3aS,6S)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
SMILESCCCC[C@@]1(C)CC[C@@H]2C(C1)OC(=O)[C@@H]2C
InChIInChI=1S/C14H24O2/c1-4-5-7-14(3)8-6-11-10(2)13(15)16-12(11)9-14/h10-12H,4-9H2,1-3H3/t10-,11+,12?,14+/m1/s1
InChIKeyUSZBKKUPRDUJBO-SOIPSNBUSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

7-hexyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one
CID 146185964
(3S,3aS)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran
CID 156623896
6-(1,2-dihydroxyethyl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 146182262
1-butyl-1,3-dimethylcyclopentane
CID 123273889
7-(2-hydroxyethyl)-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one
CID 146182288
(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;7-heptyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one
CID 158087111
(3aR,6S,7aR)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 11041108
(3R,3aR,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 68910969
(3R,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 22857116
(3S,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 15923481
(3S,3aR,7aS)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 92860709
(1S,3S,5R,8R,10S,12R,15S)-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one
CID 162988796

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6S)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
The IUPAC name of (3R,3aS,6S)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one (CID 156623899) is (3R,3aS,6S)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for (3R,3aS,6S)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
The canonical SMILES for (3R,3aS,6S)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one is CCCC[C@@]1(C)CC[C@@H]2C(C1)OC(=O)[C@@H]2C.
What is the InChIKey of (3R,3aS,6S)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
The InChIKey is USZBKKUPRDUJBO-SOIPSNBUSA-N. The full InChI is InChI=1S/C14H24O2/c1-4-5-7-14(3)8-6-11-10(2)13(15)16-12(11)9-14/h10-12H,4-9H2,1-3H3/t10-,11+,12?,14+/m1/s1.
What are the key properties of (3R,3aS,6S)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
(3R,3aS,6S)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one has a molecular weight of 224.34 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6S)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 156623899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).