(3R,3aS,4S,7aR)-4-acetyl-5-ethyl-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one

C14H20O3 — CID 71206125

IUPAC(3R,3aS,4S,7aR)-4-acetyl-5-ethyl-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCCC1[C@@H]([C@@H]2[C@H](OC(=O)[C@@H]2C=C1C)C)C(=O)C
InChIInChI=1S/C14H20O3/c1-5-10-7(2)6-11-13(12(10)8(3)15)9(4)17-14(11)16/h6,9-13H,5H2,1-4H3/t9-,10?,11-,12+,13-/m1/s1
InChIKeyDMKHMOGMZSJAPE-JVGWCMFKSA-N
MW236.31 g/mol
LogP1.90
Rot. Bonds2

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

(3R,3aS,4S,7aR)-4-acetyl-5-ethyl-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 71206125) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3R,3aS,4S,7aR)-4-acetyl-5-ethyl-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,4S,7aR)-4-acetyl-5-ethyl-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID71206125
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(3R,3aS,4S,7aR)-4-acetyl-5-ethyl-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCCC1[C@@H]([C@@H]2[C@H](OC(=O)[C@@H]2C=C1C)C)C(=O)C
InChIInChI=1S/C14H20O3/c1-5-10-7(2)6-11-13(12(10)8(3)15)9(4)17-14(11)16/h6,9-13H,5H2,1-4H3/t9-,10?,11-,12+,13-/m1/s1
InChIKeyDMKHMOGMZSJAPE-JVGWCMFKSA-N
XLogP1.90
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity383

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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11Alpha,13-Dihydrotomentosin
CID 14282663

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,7aR)-4-acetyl-5-ethyl-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3R,3aS,4S,7aR)-4-acetyl-5-ethyl-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one (CID 71206125) is (3R,3aS,4S,7aR)-4-acetyl-5-ethyl-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aS,4S,7aR)-4-acetyl-5-ethyl-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3R,3aS,4S,7aR)-4-acetyl-5-ethyl-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one is CCC1[C@@H]([C@@H]2[C@H](OC(=O)[C@@H]2C=C1C)C)C(=O)C.
What is the InChIKey of (3R,3aS,4S,7aR)-4-acetyl-5-ethyl-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is DMKHMOGMZSJAPE-JVGWCMFKSA-N. The full InChI is InChI=1S/C14H20O3/c1-5-10-7(2)6-11-13(12(10)8(3)15)9(4)17-14(11)16/h6,9-13H,5H2,1-4H3/t9-,10?,11-,12+,13-/m1/s1.
What are the key properties of (3R,3aS,4S,7aR)-4-acetyl-5-ethyl-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one?
(3R,3aS,4S,7aR)-4-acetyl-5-ethyl-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 236.31 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,7aR)-4-acetyl-5-ethyl-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 71206125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).