(3S,3aS)-3-[(E)-2-phenylethenyl]-1,3,3a,4,5,6-hexahydro-2-benzofuran

C16H18O — CID 164668676

IUPAC(3S,3aS)-3-[(E)-2-phenylethenyl]-1,3,3a,4,5,6-hexahydro-2-benzofuran
SMILESC1=C2CO[C@@H](/C=C/c3ccccc3)[C@H]2CCC1
InChIInChI=1S/C16H18O/c1-2-6-13(7-3-1)10-11-16-15-9-5-4-8-14(15)12-17-16/h1-3,6-8,10-11,15-16H,4-5,9,12H2/b11-10+/t15-,16-/m0/s1
InChIKeyOSZCFPCDHGLTCO-ISEXYEMMSA-N
MW226.32 g/mol
LogP3.83
Rot. Bonds2

About (3S,3aS)-3-[(E)-2-phenylethenyl]-1,3,3a,4,5,6-hexahydro-2-benzofuran

(3S,3aS)-3-[(E)-2-phenylethenyl]-1,3,3a,4,5,6-hexahydro-2-benzofuran (PubChem CID 164668676) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is (3S,3aS)-3-[(E)-2-phenylethenyl]-1,3,3a,4,5,6-hexahydro-2-benzofuran.

Molecular Properties

Compound Name(3S,3aS)-3-[(E)-2-phenylethenyl]-1,3,3a,4,5,6-hexahydro-2-benzofuran
PubChem CID164668676
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name(3S,3aS)-3-[(E)-2-phenylethenyl]-1,3,3a,4,5,6-hexahydro-2-benzofuran
SMILESC1=C2CO[C@@H](/C=C/c3ccccc3)[C@H]2CCC1
InChIInChI=1S/C16H18O/c1-2-6-13(7-3-1)10-11-16-15-9-5-4-8-14(15)12-17-16/h1-3,6-8,10-11,15-16H,4-5,9,12H2/b11-10+/t15-,16-/m0/s1
InChIKeyOSZCFPCDHGLTCO-ISEXYEMMSA-N
XLogP3.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,3aS)-3-[(E)-2-phenylethenyl]-1,3,3a,4,5,6-hexahydro-2-benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(Z)-2-phenylethenyl]oxane
CID 135075421
(3R,4S,5R)-2-(2-phenylethenyl)oxane-3,4,5-triol
CID 139734184
(3aS,4R,6aS)-4-[(E)-2-phenylethenyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
CID 102049388
5-phenyl-4-(2-phenylethenyl)-1,2,3,3a,4,5-hexahydropentalene
CID 72622418
(3S,3aR,6R,6aR)-3,6-bis(2-phenylethenyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 170021549
(2S,6R)-2-(2-phenylethenyl)-6-[(E)-2-phenylethenyl]piperidine
CID 69201329
(1S,4S)-1-methyl-4-[(E)-2-phenylethenyl]-3-oxabicyclo[3.1.0]hexane
CID 102095400
3-[(E)-2-phenylethenyl]oxetane
CID 132578776
[(E)-2-cyclopent-2-en-1-ylethenyl]benzene
CID 14358727
CID 11724406
CID 11724406
2,2-dimethyl-6-[(E)-2-phenylethenyl]-3,4-dihydrooxasiline
CID 10998823
(2R)-2-(2-phenylethenyl)morpholine
CID 54208083

Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-3-[(E)-2-phenylethenyl]-1,3,3a,4,5,6-hexahydro-2-benzofuran?
The IUPAC name of (3S,3aS)-3-[(E)-2-phenylethenyl]-1,3,3a,4,5,6-hexahydro-2-benzofuran (CID 164668676) is (3S,3aS)-3-[(E)-2-phenylethenyl]-1,3,3a,4,5,6-hexahydro-2-benzofuran.
What is the SMILES notation for (3S,3aS)-3-[(E)-2-phenylethenyl]-1,3,3a,4,5,6-hexahydro-2-benzofuran?
The canonical SMILES for (3S,3aS)-3-[(E)-2-phenylethenyl]-1,3,3a,4,5,6-hexahydro-2-benzofuran is C1=C2CO[C@@H](/C=C/c3ccccc3)[C@H]2CCC1.
What is the InChIKey of (3S,3aS)-3-[(E)-2-phenylethenyl]-1,3,3a,4,5,6-hexahydro-2-benzofuran?
The InChIKey is OSZCFPCDHGLTCO-ISEXYEMMSA-N. The full InChI is InChI=1S/C16H18O/c1-2-6-13(7-3-1)10-11-16-15-9-5-4-8-14(15)12-17-16/h1-3,6-8,10-11,15-16H,4-5,9,12H2/b11-10+/t15-,16-/m0/s1.
What are the key properties of (3S,3aS)-3-[(E)-2-phenylethenyl]-1,3,3a,4,5,6-hexahydro-2-benzofuran?
(3S,3aS)-3-[(E)-2-phenylethenyl]-1,3,3a,4,5,6-hexahydro-2-benzofuran has a molecular weight of 226.32 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-3-[(E)-2-phenylethenyl]-1,3,3a,4,5,6-hexahydro-2-benzofuran is sourced from PubChem (CID 164668676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).