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

C14H26O — CID 156623896

IUPAC(3S,3aS)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran
SMILESCCCCC1(C)CC[C@@H]2C(C1)OC[C@H]2C
InChIInChI=1S/C14H26O/c1-4-5-7-14(3)8-6-12-11(2)10-15-13(12)9-14/h11-13H,4-10H2,1-3H3/t11-,12+,13?,14?/m1/s1
InChIKeyBGUAWGQGRRBQEO-KBHBFKLGSA-N
MW210.36 g/mol
LogP4.02
Rot. Bonds3

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

(3S,3aS)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran (PubChem CID 156623896) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is (3S,3aS)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran.

Molecular Properties

Compound Name(3S,3aS)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran
PubChem CID156623896
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name(3S,3aS)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran
SMILESCCCCC1(C)CC[C@@H]2C(C1)OC[C@H]2C
InChIInChI=1S/C14H26O/c1-4-5-7-14(3)8-6-12-11(2)10-15-13(12)9-14/h11-13H,4-10H2,1-3H3/t11-,12+,13?,14?/m1/s1
InChIKeyBGUAWGQGRRBQEO-KBHBFKLGSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

6-but-3-ynyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran
CID 146182266
1-butyl-1,3-dimethylcyclopentane
CID 123273889
(3R)-3,6-dimethyl-6-pentan-3-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran
CID 146185928
(3R,3aS,6S)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 156623899
7-hexyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one
CID 146185964
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
(3R,3aR,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
CID 89392959
3-butyl-3-methylcyclobutan-1-ol
CID 123195778
(3S,3aR,9aR)-3-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[b]furan
CID 101159206
5-butyl-2-(1-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol
CID 155675581
1-butyl-4-(4-butylcyclohexyl)-1-methylcyclohexane
CID 18597169

Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran?
The IUPAC name of (3S,3aS)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran (CID 156623896) is (3S,3aS)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran.
What is the SMILES notation for (3S,3aS)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran?
The canonical SMILES for (3S,3aS)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran is CCCCC1(C)CC[C@@H]2C(C1)OC[C@H]2C.
What is the InChIKey of (3S,3aS)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran?
The InChIKey is BGUAWGQGRRBQEO-KBHBFKLGSA-N. The full InChI is InChI=1S/C14H26O/c1-4-5-7-14(3)8-6-12-11(2)10-15-13(12)9-14/h11-13H,4-10H2,1-3H3/t11-,12+,13?,14?/m1/s1.
What are the key properties of (3S,3aS)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran?
(3S,3aS)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran has a molecular weight of 210.36 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran is sourced from PubChem (CID 156623896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).