(2S,3S)-3-methyl-2-phenyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran

C18H18O — CID 135030593

IUPAC(2S,3S)-3-methyl-2-phenyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran
SMILESC/C=C/c1ccc2c(c1)[C@H](C)[C@@H](c1ccccc1)O2
InChIInChI=1S/C18H18O/c1-3-7-14-10-11-17-16(12-14)13(2)18(19-17)15-8-5-4-6-9-15/h3-13,18H,1-2H3/b7-3+/t13-,18-/m0/s1
InChIKeyAMIQPJDVTIJHBD-OQFFQARESA-N
MW250.34 g/mol
LogP4.96
Rot. Bonds2

About (2S,3S)-3-methyl-2-phenyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran

(2S,3S)-3-methyl-2-phenyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran (PubChem CID 135030593) has the molecular formula C18H18O and a molecular weight of 250.34 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-phenyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-phenyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran
PubChem CID135030593
Molecular FormulaC18H18O
Molecular Weight250.34 g/mol
Exact Mass250.14
IUPAC Name(2S,3S)-3-methyl-2-phenyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran
SMILESC/C=C/c1ccc2c(c1)[C@H](C)[C@@H](c1ccccc1)O2
InChIInChI=1S/C18H18O/c1-3-7-14-10-11-17-16(12-14)13(2)18(19-17)15-8-5-4-6-9-15/h3-13,18H,1-2H3/b7-3+/t13-,18-/m0/s1
InChIKeyAMIQPJDVTIJHBD-OQFFQARESA-N
XLogP4.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-phenyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of (2S,3S)-3-methyl-2-phenyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran (CID 135030593) is (2S,3S)-3-methyl-2-phenyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for (2S,3S)-3-methyl-2-phenyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for (2S,3S)-3-methyl-2-phenyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran is C/C=C/c1ccc2c(c1)[C@H](C)[C@@H](c1ccccc1)O2.
What is the InChIKey of (2S,3S)-3-methyl-2-phenyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran?
The InChIKey is AMIQPJDVTIJHBD-OQFFQARESA-N. The full InChI is InChI=1S/C18H18O/c1-3-7-14-10-11-17-16(12-14)13(2)18(19-17)15-8-5-4-6-9-15/h3-13,18H,1-2H3/b7-3+/t13-,18-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-phenyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran?
(2S,3S)-3-methyl-2-phenyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran has a molecular weight of 250.34 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-phenyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 135030593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).