(3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydrochromen-4-one

C18H18O4 — CID 139085157

IUPAC(3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C[C@H]2COc3ccccc3C2=O)cc1OC
InChIInChI=1S/C18H18O4/c1-20-16-8-7-12(10-17(16)21-2)9-13-11-22-15-6-4-3-5-14(15)18(13)19/h3-8,10,13H,9,11H2,1-2H3/t13-/m0/s1
InChIKeyRYRZRZJYDBGACP-ZDUSSCGKSA-N
MW298.34 g/mol
LogP3.14
Rot. Bonds4

About (3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydrochromen-4-one

(3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydrochromen-4-one (PubChem CID 139085157) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydrochromen-4-one
PubChem CID139085157
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C[C@H]2COc3ccccc3C2=O)cc1OC
InChIInChI=1S/C18H18O4/c1-20-16-8-7-12(10-17(16)21-2)9-13-11-22-15-6-4-3-5-14(15)18(13)19/h3-8,10,13H,9,11H2,1-2H3/t13-/m0/s1
InChIKeyRYRZRZJYDBGACP-ZDUSSCGKSA-N
XLogP3.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-3-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one
CID 69167667
(3R)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,3-dihydrochromen-4-one
CID 2117541
(3E,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
CID 10971712
(3S)-3-[(3,4-dimethoxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 42629980
7-[(4-hydroxy-3-methoxyphenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-h]chromen-6-one
CID 44814526
(3R)-5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one
CID 162921322
3-[(4-hydroxy-3-methoxyphenyl)methyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 142744862
dimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium
CID 7210424
3-[(4-methoxyanilino)methyl]-2,3-dihydrochromen-4-one
CID 56693784
2-[(3,4-dimethoxyphenyl)methyl]-1,3-dioxolane
CID 24727770
(3S)-3-prop-2-enyl-2,3-dihydrochromen-4-one
CID 177402596
3-(3-oxobutyl)-2,3-dihydrochromen-4-one
CID 23465810

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydrochromen-4-one?
The IUPAC name of (3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydrochromen-4-one (CID 139085157) is (3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for (3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydrochromen-4-one is COc1ccc(C[C@H]2COc3ccccc3C2=O)cc1OC.
What is the InChIKey of (3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydrochromen-4-one?
The InChIKey is RYRZRZJYDBGACP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18O4/c1-20-16-8-7-12(10-17(16)21-2)9-13-11-22-15-6-4-3-5-14(15)18(13)19/h3-8,10,13H,9,11H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydrochromen-4-one?
(3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydrochromen-4-one has a molecular weight of 298.34 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 139085157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).