(3aR,7aS)-6,7-dibutyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one

C16H26O2 — CID 46862061

IUPAC(3aR,7aS)-6,7-dibutyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one
SMILESCCCCC1=C(CCCC)[C@H]2COC[C@@H]2CC1=O
InChIInChI=1S/C16H26O2/c1-3-5-7-13-14(8-6-4-2)16(17)9-12-10-18-11-15(12)13/h12,15H,3-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyRQSSZRXRLDJYML-WFASDCNBSA-N
MW250.38 g/mol
LogP3.90
Rot. Bonds6

About (3aR,7aS)-6,7-dibutyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one

(3aR,7aS)-6,7-dibutyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one (PubChem CID 46862061) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (3aR,7aS)-6,7-dibutyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one.

Molecular Properties

Compound Name(3aR,7aS)-6,7-dibutyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one
PubChem CID46862061
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(3aR,7aS)-6,7-dibutyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one
SMILESCCCCC1=C(CCCC)[C@H]2COC[C@@H]2CC1=O
InChIInChI=1S/C16H26O2/c1-3-5-7-13-14(8-6-4-2)16(17)9-12-10-18-11-15(12)13/h12,15H,3-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyRQSSZRXRLDJYML-WFASDCNBSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,7aS)-6,7-dibutyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-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

3-Ethyl-6,6-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4(2h)-one
CID 14509549
3,6,6-Trimethyl-3,5,6,7-tetrahydro-1-benzo-furan-4(2h)-one
CID 15618904
1-[(3aS,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-yl]ethanone
CID 135080509
(1Z,3R,11S)-2-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one
CID 139250218
1-(5-Methyl-8-methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-6-yl)ethanone
CID 139262197
1-(8-Methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-5-yl)ethanone
CID 139262218
1-(6-Methyl-8-methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-5-yl)ethanone
CID 139262220
1-(3a,6-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl)ethanone
CID 139262224
(1Z,3R,7S,11S)-2-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one
CID 101519731
4-Pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 10559734
3-(15-Methoxypentadecyl)-2,4,5-trimethylcyclopent-2-en-1-one
CID 162724313
4-ethyl-2-propyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-5-one
CID 170742861

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-6,7-dibutyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one?
The IUPAC name of (3aR,7aS)-6,7-dibutyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one (CID 46862061) is (3aR,7aS)-6,7-dibutyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one.
What is the SMILES notation for (3aR,7aS)-6,7-dibutyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one?
The canonical SMILES for (3aR,7aS)-6,7-dibutyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one is CCCCC1=C(CCCC)[C@H]2COC[C@@H]2CC1=O.
What is the InChIKey of (3aR,7aS)-6,7-dibutyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one?
The InChIKey is RQSSZRXRLDJYML-WFASDCNBSA-N. The full InChI is InChI=1S/C16H26O2/c1-3-5-7-13-14(8-6-4-2)16(17)9-12-10-18-11-15(12)13/h12,15H,3-11H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of (3aR,7aS)-6,7-dibutyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one?
(3aR,7aS)-6,7-dibutyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one has a molecular weight of 250.38 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-6,7-dibutyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one is sourced from PubChem (CID 46862061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).