(3aS,4S,5S,7aR)-5-[(E)-but-2-enyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde

C13H18O2 — CID 134987368

IUPAC(3aS,4S,5S,7aR)-5-[(E)-but-2-enyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde
SMILESC/C=C/C[C@H]1C=C[C@H]2COC[C@@H]2[C@H]1C=O
InChIInChI=1S/C13H18O2/c1-2-3-4-10-5-6-11-8-15-9-13(11)12(10)7-14/h2-3,5-7,10-13H,4,8-9H2,1H3/b3-2+/t10-,11-,12-,13-/m0/s1
InChIKeyAHGOYHMQBNZOPU-WRLWSNGXSA-N
MW206.28 g/mol
LogP2.22
Rot. Bonds3

About (3aS,4S,5S,7aR)-5-[(E)-but-2-enyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde

(3aS,4S,5S,7aR)-5-[(E)-but-2-enyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde (PubChem CID 134987368) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (3aS,4S,5S,7aR)-5-[(E)-but-2-enyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name(3aS,4S,5S,7aR)-5-[(E)-but-2-enyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde
PubChem CID134987368
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(3aS,4S,5S,7aR)-5-[(E)-but-2-enyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde
SMILESC/C=C/C[C@H]1C=C[C@H]2COC[C@@H]2[C@H]1C=O
InChIInChI=1S/C13H18O2/c1-2-3-4-10-5-6-11-8-15-9-13(11)12(10)7-14/h2-3,5-7,10-13H,4,8-9H2,1H3/b3-2+/t10-,11-,12-,13-/m0/s1
InChIKeyAHGOYHMQBNZOPU-WRLWSNGXSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aS,4S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carbaldehyde
CID 89336020
7-methyl-4-propan-2-yl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 91149441
7-ethyl-4-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 141958584
(3aS,6R,7aR)-6-propan-2-yl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 11344356
(3aS,6R,7aS)-6-propan-2-yl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 11788626
(3aR,5S,7aS)-7a-methyl-5-propan-2-yl-3,3a,4,5-tetrahydro-2-benzofuran-1-one
CID 21636014
(3aR,7R,7aR)-4-methyl-7-propan-2-yl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 101767754
(3aS,4S,7aS)-7-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde
CID 132553710
(3aR,4R,7aS)-7-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde
CID 132553712
(3aR,4R,7aR)-7-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde
CID 132553713

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5S,7aR)-5-[(E)-but-2-enyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde?
The IUPAC name of (3aS,4S,5S,7aR)-5-[(E)-but-2-enyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde (CID 134987368) is (3aS,4S,5S,7aR)-5-[(E)-but-2-enyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde.
What is the SMILES notation for (3aS,4S,5S,7aR)-5-[(E)-but-2-enyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde?
The canonical SMILES for (3aS,4S,5S,7aR)-5-[(E)-but-2-enyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde is C/C=C/C[C@H]1C=C[C@H]2COC[C@@H]2[C@H]1C=O.
What is the InChIKey of (3aS,4S,5S,7aR)-5-[(E)-but-2-enyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde?
The InChIKey is AHGOYHMQBNZOPU-WRLWSNGXSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-3-4-10-5-6-11-8-15-9-13(11)12(10)7-14/h2-3,5-7,10-13H,4,8-9H2,1H3/b3-2+/t10-,11-,12-,13-/m0/s1.
What are the key properties of (3aS,4S,5S,7aR)-5-[(E)-but-2-enyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde?
(3aS,4S,5S,7aR)-5-[(E)-but-2-enyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde has a molecular weight of 206.28 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,7aR)-5-[(E)-but-2-enyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde is sourced from PubChem (CID 134987368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).