(3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one

C15H12O4 — CID 10400162

IUPAC(3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one
SMILESO=C1O[C@H](c2ccccc2)Cc2cc(O)cc(O)c21
InChIInChI=1S/C15H12O4/c16-11-6-10-7-13(9-4-2-1-3-5-9)19-15(18)14(10)12(17)8-11/h1-6,8,13,16-17H,7H2/t13-/m0/s1
InChIKeyOXRQIQYOXIHFBQ-ZDUSSCGKSA-N
MW256.26 g/mol
LogP2.55
Rot. Bonds1

About (3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one

(3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one (PubChem CID 10400162) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is (3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one
PubChem CID10400162
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name(3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one
SMILESO=C1O[C@H](c2ccccc2)Cc2cc(O)cc(O)c21
InChIInChI=1S/C15H12O4/c16-11-6-10-7-13(9-4-2-1-3-5-9)19-15(18)14(10)12(17)8-11/h1-6,8,13,16-17H,7H2/t13-/m0/s1
InChIKeyOXRQIQYOXIHFBQ-ZDUSSCGKSA-N
XLogP2.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one;ethane
CID 143810700
5-phenyloxolane-2,3-dione
CID 14450727
(E)-3-[(3R)-6,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]prop-2-enoic acid
CID 170990380
(3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one
CID 122380353
(4R,6E,10E)-16,18-dihydroxy-4-phenyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 158285184
5,7-dihydroxy-3-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 14794877
7-amino-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
CID 138485078
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 932
[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] benzoate
CID 169224026
6,7-difluoro-3-phenyl-3,4-dihydroisochromen-1-one
CID 114517364
8-hydroxy-3-(4-methoxy-3-phenylmethoxyphenyl)-3,4-dihydroisochromen-1-one
CID 11047051
5-hydroxy-7-(hydroxymethyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 122581168

Frequently Asked Questions

What is the IUPAC name of (3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one (CID 10400162) is (3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one is O=C1O[C@H](c2ccccc2)Cc2cc(O)cc(O)c21.
What is the InChIKey of (3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one?
The InChIKey is OXRQIQYOXIHFBQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H12O4/c16-11-6-10-7-13(9-4-2-1-3-5-9)19-15(18)14(10)12(17)8-11/h1-6,8,13,16-17H,7H2/t13-/m0/s1.
What are the key properties of (3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one?
(3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one has a molecular weight of 256.26 g/mol, XLogP of 2.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 10400162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).