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

C12H18O2 — CID 5318533

IUPAC(3aS)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
SMILESCCCCC1OC(=O)C2=CCCC[C@@H]21
InChIInChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11?/m0/s1
InChIKeyUPJFTVFLSIQQAV-FTNKSUMCSA-N
MW194.27 g/mol
LogP2.83
Rot. Bonds3

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

(3aS)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 5318533) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3aS)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aS)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
PubChem CID5318533
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3aS)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
SMILESCCCCC1OC(=O)C2=CCCC[C@@H]21
InChIInChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11?/m0/s1
InChIKeyUPJFTVFLSIQQAV-FTNKSUMCSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Costunolide
CID 5281437
(+)-Alantolactone
CID 72724
2(3H)-Benzofuranone, 3a,4,5,7a-tetrahydro-3,6-dimethyl-
CID 6427076
Bohlmann K2631
CID 327378
(-)-Xanthatin
CID 5281511
(-)-Eremanthin
CID 100572
Dehydroleucodine
CID 73440
Wine lactone
CID 10820954
Inulicin
CID 75528891
Sedanolide
CID 5018391
Tomentosin
CID 155173
Aristolactone
CID 13821316

Frequently Asked Questions

What is the IUPAC name of (3aS)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aS)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one (CID 5318533) is (3aS)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aS)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aS)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one is CCCCC1OC(=O)C2=CCCC[C@@H]21.
What is the InChIKey of (3aS)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is UPJFTVFLSIQQAV-FTNKSUMCSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11?/m0/s1.
What are the key properties of (3aS)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
(3aS)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 5318533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).