(3S)-6-methoxy-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one

C18H16O3 — CID 162809905

IUPAC(3S)-6-methoxy-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one
SMILESCOc1ccc2c(c1)C[C@@H](C=Cc1ccccc1)OC2=O
InChIInChI=1S/C18H16O3/c1-20-15-9-10-17-14(11-15)12-16(21-18(17)19)8-7-13-5-3-2-4-6-13/h2-11,16H,12H2,1H3/t16-/m1/s1
InChIKeyHGPHWPQJXYATQT-MRXNPFEDSA-N
MW280.32 g/mol
LogP3.49
Rot. Bonds3

About (3S)-6-methoxy-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one

(3S)-6-methoxy-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one (PubChem CID 162809905) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is (3S)-6-methoxy-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-6-methoxy-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one
PubChem CID162809905
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name(3S)-6-methoxy-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one
SMILESCOc1ccc2c(c1)C[C@@H](C=Cc1ccccc1)OC2=O
InChIInChI=1S/C18H16O3/c1-20-15-9-10-17-14(11-15)12-16(21-18(17)19)8-7-13-5-3-2-4-6-13/h2-11,16H,12H2,1H3/t16-/m1/s1
InChIKeyHGPHWPQJXYATQT-MRXNPFEDSA-N
XLogP3.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one
CID 162808864
(2R)-4-methoxy-5-methyl-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one
CID 163190912
6-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 86216518
(3R)-3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one
CID 7055609
2-[(E)-2-phenylethenyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 101138704
(2R)-6-methoxy-3-oxo-1,2-dihydroindene-2-carbaldehyde
CID 98053581
4-methoxy-2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-2,3-dihydropyran-6-one
CID 178114081
3-[4-[hydroxy(oxido)amino]phenyl]-6-methoxy-3,4-dihydroisochromen-1-one
CID 163182644
2-fluoro-5-methoxy-2,3-dihydroinden-1-one
CID 45120123
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380
(2S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-2,3-dihydropyran-6-one
CID 91990026
7-methoxy-2-(1-phenylethyl)-2,3-dihydrochromen-4-one
CID 114672307

Frequently Asked Questions

What is the IUPAC name of (3S)-6-methoxy-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-6-methoxy-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one (CID 162809905) is (3S)-6-methoxy-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-6-methoxy-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-6-methoxy-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one is COc1ccc2c(c1)C[C@@H](C=Cc1ccccc1)OC2=O.
What is the InChIKey of (3S)-6-methoxy-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one?
The InChIKey is HGPHWPQJXYATQT-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16O3/c1-20-15-9-10-17-14(11-15)12-16(21-18(17)19)8-7-13-5-3-2-4-6-13/h2-11,16H,12H2,1H3/t16-/m1/s1.
What are the key properties of (3S)-6-methoxy-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one?
(3S)-6-methoxy-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one has a molecular weight of 280.32 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-methoxy-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 162809905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).