(3S)-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one

C17H14O2 — CID 162808864

IUPAC(3S)-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one
SMILESO=C1O[C@H](C=Cc2ccccc2)Cc2ccccc21
InChIInChI=1S/C17H14O2/c18-17-16-9-5-4-8-14(16)12-15(19-17)11-10-13-6-2-1-3-7-13/h1-11,15H,12H2/t15-/m1/s1
InChIKeyHSAHMKMXDFLDBH-OAHLLOKOSA-N
MW250.30 g/mol
LogP3.48
Rot. Bonds2

About (3S)-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one

(3S)-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one (PubChem CID 162808864) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (3S)-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one
PubChem CID162808864
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name(3S)-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one
SMILESO=C1O[C@H](C=Cc2ccccc2)Cc2ccccc21
InChIInChI=1S/C17H14O2/c18-17-16-9-5-4-8-14(16)12-15(19-17)11-10-13-6-2-1-3-7-13/h1-11,15H,12H2/t15-/m1/s1
InChIKeyHSAHMKMXDFLDBH-OAHLLOKOSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one
CID 7055609
(3S)-6-methoxy-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one
CID 162809905
(3R)-3-ethenyl-3,4-dihydroisochromen-1-one
CID 122202366
2-[(E)-2-phenylethenyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 101138704
(2R)-4-methoxy-5-methyl-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one
CID 163190912
(4S,6R)-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one
CID 10465961
(2R)-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one
CID 6440856
(2S)-2-[(Z)-2-phenylethenyl]-2,3-dihydropyran-6-one
CID 11229405
2-[(E)-2-phenylethenyl]cyclopropan-1-one
CID 141437037
(1R,5R,7R)-7-(2-phenylethenyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 146001300
3-benzyl-3,4-dihydroisochromen-1-one
CID 10728624
3-(hydroxymethyl)-3,4-dihydroisochromen-1-one
CID 85204025

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one (CID 162808864) is (3S)-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one is O=C1O[C@H](C=Cc2ccccc2)Cc2ccccc21.
What is the InChIKey of (3S)-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one?
The InChIKey is HSAHMKMXDFLDBH-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H14O2/c18-17-16-9-5-4-8-14(16)12-15(19-17)11-10-13-6-2-1-3-7-13/h1-11,15H,12H2/t15-/m1/s1.
What are the key properties of (3S)-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one?
(3S)-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one has a molecular weight of 250.30 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 162808864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).