(2E,3aS,7aR)-2-benzylidene-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran

C15H18O — CID 14956068

IUPAC(2E,3aS,7aR)-2-benzylidene-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran
SMILESC(=C1\C[C@@H]2CCCC[C@H]2O1)\c1ccccc1
InChIInChI=1S/C15H18O/c1-2-6-12(7-3-1)10-14-11-13-8-4-5-9-15(13)16-14/h1-3,6-7,10,13,15H,4-5,8-9,11H2/b14-10+/t13-,15+/m0/s1
InChIKeyMRSNBLWQLHQSDC-BCQLDYGFSA-N
MW214.31 g/mol
LogP4.01
Rot. Bonds1

About (2E,3aS,7aR)-2-benzylidene-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran

(2E,3aS,7aR)-2-benzylidene-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran (PubChem CID 14956068) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is (2E,3aS,7aR)-2-benzylidene-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran.

Molecular Properties

Compound Name(2E,3aS,7aR)-2-benzylidene-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran
PubChem CID14956068
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name(2E,3aS,7aR)-2-benzylidene-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran
SMILESC(=C1\C[C@@H]2CCCC[C@H]2O1)\c1ccccc1
InChIInChI=1S/C15H18O/c1-2-6-12(7-3-1)10-14-11-13-8-4-5-9-15(13)16-14/h1-3,6-7,10,13,15H,4-5,8-9,11H2/b14-10+/t13-,15+/m0/s1
InChIKeyMRSNBLWQLHQSDC-BCQLDYGFSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2E,3aS,7aR)-2-benzylidene-3a,4,5,6,7,7a-hexahydro-3H-1-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

(2Z)-2-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene]-1-phenylethanone
CID 177437008
(4aS,9aS)-2,3,4,4a,9,9a-hexahydro-1H-xanthene
CID 101459378
(8E)-8-benzylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene
CID 13164040
(2Z)-2-benzylidene-5-cyclopentylcyclohexan-1-one
CID 68642899
(3E,7E)-3,7-dibenzylidenebicyclo[3.3.1]nonane-2,6-dione
CID 15315265
3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one
CID 12654980
(9aR)-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one
CID 101268349
(4aS,8aS)-3-methyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-3-ium
CID 134918458
(4aR,8aS)-N-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-2-amine
CID 22294970
(6E)-6-benzylidene-3-methyloxan-2-one
CID 139265388
N-(4-methylphenyl)-3-(phenylsulfanylmethylidene)-4a,5,6,7,8,8a-hexahydro-4H-chromen-2-imine
CID 76796458
(2R,4aS,8aR)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 134961607

Frequently Asked Questions

What is the IUPAC name of (2E,3aS,7aR)-2-benzylidene-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran?
The IUPAC name of (2E,3aS,7aR)-2-benzylidene-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran (CID 14956068) is (2E,3aS,7aR)-2-benzylidene-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran.
What is the SMILES notation for (2E,3aS,7aR)-2-benzylidene-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran?
The canonical SMILES for (2E,3aS,7aR)-2-benzylidene-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran is C(=C1\C[C@@H]2CCCC[C@H]2O1)\c1ccccc1.
What is the InChIKey of (2E,3aS,7aR)-2-benzylidene-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran?
The InChIKey is MRSNBLWQLHQSDC-BCQLDYGFSA-N. The full InChI is InChI=1S/C15H18O/c1-2-6-12(7-3-1)10-14-11-13-8-4-5-9-15(13)16-14/h1-3,6-7,10,13,15H,4-5,8-9,11H2/b14-10+/t13-,15+/m0/s1.
What are the key properties of (2E,3aS,7aR)-2-benzylidene-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran?
(2E,3aS,7aR)-2-benzylidene-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran has a molecular weight of 214.31 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3aS,7aR)-2-benzylidene-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran is sourced from PubChem (CID 14956068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).