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

C13H18O3 — CID 89336020

IUPAC(3R,3aS,4S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carbaldehyde
SMILESCCC1C(C)=C[C@H]2C(=O)O[C@H](C)[C@H]2[C@H]1C=O
InChIInChI=1S/C13H18O3/c1-4-9-7(2)5-10-12(11(9)6-14)8(3)16-13(10)15/h5-6,8-12H,4H2,1-3H3/t8-,9?,10-,11+,12-/m1/s1
InChIKeySPKYTXAHIFYCCP-RIEIUKCASA-N
MW222.28 g/mol
LogP1.97
Rot. Bonds2

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

(3R,3aS,4S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carbaldehyde (PubChem CID 89336020) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3R,3aS,4S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name(3R,3aS,4S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carbaldehyde
PubChem CID89336020
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3R,3aS,4S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carbaldehyde
SMILESCCC1C(C)=C[C@H]2C(=O)O[C@H](C)[C@H]2[C@H]1C=O
InChIInChI=1S/C13H18O3/c1-4-9-7(2)5-10-12(11(9)6-14)8(3)16-13(10)15/h5-6,8-12H,4H2,1-3H3/t8-,9?,10-,11+,12-/m1/s1
InChIKeySPKYTXAHIFYCCP-RIEIUKCASA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carbaldehyde?
The IUPAC name of (3R,3aS,4S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carbaldehyde (CID 89336020) is (3R,3aS,4S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carbaldehyde.
What is the SMILES notation for (3R,3aS,4S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carbaldehyde?
The canonical SMILES for (3R,3aS,4S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carbaldehyde is CCC1C(C)=C[C@H]2C(=O)O[C@H](C)[C@H]2[C@H]1C=O.
What is the InChIKey of (3R,3aS,4S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carbaldehyde?
The InChIKey is SPKYTXAHIFYCCP-RIEIUKCASA-N. The full InChI is InChI=1S/C13H18O3/c1-4-9-7(2)5-10-12(11(9)6-14)8(3)16-13(10)15/h5-6,8-12H,4H2,1-3H3/t8-,9?,10-,11+,12-/m1/s1.
What are the key properties of (3R,3aS,4S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carbaldehyde?
(3R,3aS,4S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carbaldehyde has a molecular weight of 222.28 g/mol, XLogP of 1.97, 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)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carbaldehyde is sourced from PubChem (CID 89336020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).