(3aR,4S,7aR)-6-ethyl-4-methyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one

C11H16O2 — CID 101347442

IUPAC(3aR,4S,7aR)-6-ethyl-4-methyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one
SMILESCCC1=C[C@H]2COC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C11H16O2/c1-3-8-4-9-5-13-6-10(9)7(2)11(8)12/h4,7,9-10H,3,5-6H2,1-2H3/t7-,9-,10-/m0/s1
InChIKeyWTLJIGRUBABULP-HGNGGELXSA-N
MW180.25 g/mol
LogP1.80
Rot. Bonds1

About (3aR,4S,7aR)-6-ethyl-4-methyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one

(3aR,4S,7aR)-6-ethyl-4-methyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one (PubChem CID 101347442) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3aR,4S,7aR)-6-ethyl-4-methyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one.

Molecular Properties

Compound Name(3aR,4S,7aR)-6-ethyl-4-methyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one
PubChem CID101347442
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3aR,4S,7aR)-6-ethyl-4-methyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one
SMILESCCC1=C[C@H]2COC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C11H16O2/c1-3-8-4-9-5-13-6-10(9)7(2)11(8)12/h4,7,9-10H,3,5-6H2,1-2H3/t7-,9-,10-/m0/s1
InChIKeyWTLJIGRUBABULP-HGNGGELXSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,4S,7aR)-6-ethyl-4-methyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one with MolForge

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Related Compounds

Phomophyllin A
CID 139589997
4,7,7,8b-Tetramethyl-1,2,8,8a-tetrahydrocyclopenta[e][1]benzofuran-5-one
CID 162815681
1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl]ethanone
CID 135055985
1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl]ethanone
CID 135056132
(3aR,8Z,9aS)-9a-methyl-1,3,3a,4,6,7-hexahydrocycloocta[c]furan-5-one
CID 139250210
(3aR,8Z,9aS)-3a-methyl-1,3,4,6,7,9a-hexahydrocycloocta[c]furan-5-one
CID 139250211
1-(8-Methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-6-yl)ethanone
CID 139262195
1-(5-Methyl-8-methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-6-yl)ethanone
CID 139262197
1-(3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl)ethanone
CID 139262199
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-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl)ethanone
CID 139262222

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aR)-6-ethyl-4-methyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one?
The IUPAC name of (3aR,4S,7aR)-6-ethyl-4-methyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one (CID 101347442) is (3aR,4S,7aR)-6-ethyl-4-methyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one.
What is the SMILES notation for (3aR,4S,7aR)-6-ethyl-4-methyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one?
The canonical SMILES for (3aR,4S,7aR)-6-ethyl-4-methyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one is CCC1=C[C@H]2COC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (3aR,4S,7aR)-6-ethyl-4-methyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one?
The InChIKey is WTLJIGRUBABULP-HGNGGELXSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-8-4-9-5-13-6-10(9)7(2)11(8)12/h4,7,9-10H,3,5-6H2,1-2H3/t7-,9-,10-/m0/s1.
What are the key properties of (3aR,4S,7aR)-6-ethyl-4-methyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one?
(3aR,4S,7aR)-6-ethyl-4-methyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one has a molecular weight of 180.25 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aR)-6-ethyl-4-methyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one is sourced from PubChem (CID 101347442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).