(2S,3R)-3-methyl-7-(oxan-2-yloxy)-2-phenyl-2,3-dihydrochromen-4-one

C21H22O4 — CID 101023130

IUPAC(2S,3R)-3-methyl-7-(oxan-2-yloxy)-2-phenyl-2,3-dihydrochromen-4-one
SMILESC[C@H]1C(=O)c2ccc(OC3CCCCO3)cc2O[C@@H]1c1ccccc1
InChIInChI=1S/C21H22O4/c1-14-20(22)17-11-10-16(24-19-9-5-6-12-23-19)13-18(17)25-21(14)15-7-3-2-4-8-15/h2-4,7-8,10-11,13-14,19,21H,5-6,9,12H2,1H3/t14-,19?,21-/m0/s1
InChIKeyLELWUUBOBBRMBW-VVHKJBIHSA-N
MW338.40 g/mol
LogP4.54
Rot. Bonds3

About (2S,3R)-3-methyl-7-(oxan-2-yloxy)-2-phenyl-2,3-dihydrochromen-4-one

(2S,3R)-3-methyl-7-(oxan-2-yloxy)-2-phenyl-2,3-dihydrochromen-4-one (PubChem CID 101023130) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is (2S,3R)-3-methyl-7-(oxan-2-yloxy)-2-phenyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S,3R)-3-methyl-7-(oxan-2-yloxy)-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID101023130
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name(2S,3R)-3-methyl-7-(oxan-2-yloxy)-2-phenyl-2,3-dihydrochromen-4-one
SMILESC[C@H]1C(=O)c2ccc(OC3CCCCO3)cc2O[C@@H]1c1ccccc1
InChIInChI=1S/C21H22O4/c1-14-20(22)17-11-10-16(24-19-9-5-6-12-23-19)13-18(17)25-21(14)15-7-3-2-4-8-15/h2-4,7-8,10-11,13-14,19,21H,5-6,9,12H2,1H3/t14-,19?,21-/m0/s1
InChIKeyLELWUUBOBBRMBW-VVHKJBIHSA-N
XLogP4.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-2-(4-methoxyphenyl)-3-methyl-7-(oxan-2-yloxy)-2,3-dihydrochromen-4-one
CID 15453893
(2R,3S)-7-(oxan-2-yloxy)-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one
CID 15453891
2-[4-(4-chlorobutoxy)phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one
CID 22595700
(2R,3R)-3-methyl-2-phenyl-2,3-dihydrochromen-4-one
CID 12753183
(3S,4R)-7-(oxan-2-yloxy)-3,4-diphenyl-3,4-dihydro-1H-isochromene
CID 166661935
3-(2-chloro-4-fluorophenyl)-7-(oxan-2-yloxy)-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2,3-dihydrochromen-4-one
CID 122638942
(2R)-2-(4-phenylphenoxy)oxane
CID 95989396
6-[(2R)-oxan-2-yl]oxy-3,4-dihydro-2H-naphthalen-1-one
CID 129395002
2-(3,4-dimethylphenoxy)oxane
CID 10987441
4-methyl-6-(oxan-2-yloxy)-2-phenyl-3-(2,4,6-trifluorophenyl)-2H-chromene
CID 177266119
9-methyl-2,7-bis(oxan-2-yloxy)fluoren-9-ol
CID 154680130
2-[4-(1,2,2-triphenylethenyl)phenoxy]oxane
CID 11247479

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-7-(oxan-2-yloxy)-2-phenyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2S,3R)-3-methyl-7-(oxan-2-yloxy)-2-phenyl-2,3-dihydrochromen-4-one (CID 101023130) is (2S,3R)-3-methyl-7-(oxan-2-yloxy)-2-phenyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S,3R)-3-methyl-7-(oxan-2-yloxy)-2-phenyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S,3R)-3-methyl-7-(oxan-2-yloxy)-2-phenyl-2,3-dihydrochromen-4-one is C[C@H]1C(=O)c2ccc(OC3CCCCO3)cc2O[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3R)-3-methyl-7-(oxan-2-yloxy)-2-phenyl-2,3-dihydrochromen-4-one?
The InChIKey is LELWUUBOBBRMBW-VVHKJBIHSA-N. The full InChI is InChI=1S/C21H22O4/c1-14-20(22)17-11-10-16(24-19-9-5-6-12-23-19)13-18(17)25-21(14)15-7-3-2-4-8-15/h2-4,7-8,10-11,13-14,19,21H,5-6,9,12H2,1H3/t14-,19?,21-/m0/s1.
What are the key properties of (2S,3R)-3-methyl-7-(oxan-2-yloxy)-2-phenyl-2,3-dihydrochromen-4-one?
(2S,3R)-3-methyl-7-(oxan-2-yloxy)-2-phenyl-2,3-dihydrochromen-4-one has a molecular weight of 338.40 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-7-(oxan-2-yloxy)-2-phenyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 101023130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).