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

C11H16O2 — CID 101347443

IUPAC(3aS,7aR)-6-ethyl-3a-methyl-1,3,4,7a-tetrahydro-2-benzofuran-5-one
SMILESCCC1=C[C@H]2COC[C@@]2(C)CC1=O
InChIInChI=1S/C11H16O2/c1-3-8-4-9-6-13-7-11(9,2)5-10(8)12/h4,9H,3,5-7H2,1-2H3/t9-,11+/m0/s1
InChIKeyNKCOSMVYSNSSJT-GXSJLCMTSA-N
MW180.25 g/mol
LogP1.95
Rot. Bonds1

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

(3aS,7aR)-6-ethyl-3a-methyl-1,3,4,7a-tetrahydro-2-benzofuran-5-one (PubChem CID 101347443) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3aS,7aR)-6-ethyl-3a-methyl-1,3,4,7a-tetrahydro-2-benzofuran-5-one.

Molecular Properties

Compound Name(3aS,7aR)-6-ethyl-3a-methyl-1,3,4,7a-tetrahydro-2-benzofuran-5-one
PubChem CID101347443
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3aS,7aR)-6-ethyl-3a-methyl-1,3,4,7a-tetrahydro-2-benzofuran-5-one
SMILESCCC1=C[C@H]2COC[C@@]2(C)CC1=O
InChIInChI=1S/C11H16O2/c1-3-8-4-9-6-13-7-11(9,2)5-10(8)12/h4,9H,3,5-7H2,1-2H3/t9-,11+/m0/s1
InChIKeyNKCOSMVYSNSSJT-GXSJLCMTSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(1S,4R,12R)-1,3,3,12-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,8-dien-7-one
CID 13878359
4,7,7,8b-Tetramethyl-1,2,8,8a-tetrahydrocyclopenta[e][1]benzofuran-5-one
CID 162815681
1,3,3,12-Tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,8-dien-7-one
CID 13878358
7a-(2-Methoxy-ethyl)-1-methyl-1,2,3,6,7,7a-hexahydro-inden-5-one
CID 14467503
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
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5-(2-Acetoxyethyl)-2,6,6-trimethylcyclohex-2-enone
CID 85661508
(5R,6R)-8-ethoxy-6-methyl-3-propan-2-ylidenespiro[4.5]dec-8-en-10-one
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CID 135033237
CID 135033237
1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-6-ethyl-3a-methyl-1,3,4,7a-tetrahydro-2-benzofuran-5-one?
The IUPAC name of (3aS,7aR)-6-ethyl-3a-methyl-1,3,4,7a-tetrahydro-2-benzofuran-5-one (CID 101347443) is (3aS,7aR)-6-ethyl-3a-methyl-1,3,4,7a-tetrahydro-2-benzofuran-5-one.
What is the SMILES notation for (3aS,7aR)-6-ethyl-3a-methyl-1,3,4,7a-tetrahydro-2-benzofuran-5-one?
The canonical SMILES for (3aS,7aR)-6-ethyl-3a-methyl-1,3,4,7a-tetrahydro-2-benzofuran-5-one is CCC1=C[C@H]2COC[C@@]2(C)CC1=O.
What is the InChIKey of (3aS,7aR)-6-ethyl-3a-methyl-1,3,4,7a-tetrahydro-2-benzofuran-5-one?
The InChIKey is NKCOSMVYSNSSJT-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-8-4-9-6-13-7-11(9,2)5-10(8)12/h4,9H,3,5-7H2,1-2H3/t9-,11+/m0/s1.
What are the key properties of (3aS,7aR)-6-ethyl-3a-methyl-1,3,4,7a-tetrahydro-2-benzofuran-5-one?
(3aS,7aR)-6-ethyl-3a-methyl-1,3,4,7a-tetrahydro-2-benzofuran-5-one has a molecular weight of 180.25 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-6-ethyl-3a-methyl-1,3,4,7a-tetrahydro-2-benzofuran-5-one is sourced from PubChem (CID 101347443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).