(3R)-3-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)butan-1-one

C19H20O6 — CID 95167236

IUPAC(3R)-3-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)butan-1-one
SMILESCOc1ccc(C(=O)C[C@H](O)Cc2cc(OC)c3c(c2)OCO3)cc1
InChIInChI=1S/C19H20O6/c1-22-15-5-3-13(4-6-15)16(21)10-14(20)7-12-8-17(23-2)19-18(9-12)24-11-25-19/h3-6,8-9,14,20H,7,10-11H2,1-2H3/t14-/m1/s1
InChIKeyFQIBSYHCSPJXKB-CQSZACIVSA-N
MW344.36 g/mol
LogP2.61
Rot. Bonds7

About (3R)-3-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)butan-1-one

(3R)-3-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)butan-1-one (PubChem CID 95167236) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is (3R)-3-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)butan-1-one
PubChem CID95167236
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name(3R)-3-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)butan-1-one
SMILESCOc1ccc(C(=O)C[C@H](O)Cc2cc(OC)c3c(c2)OCO3)cc1
InChIInChI=1S/C19H20O6/c1-22-15-5-3-13(4-6-15)16(21)10-14(20)7-12-8-17(23-2)19-18(9-12)24-11-25-19/h3-6,8-9,14,20H,7,10-11H2,1-2H3/t14-/m1/s1
InChIKeyFQIBSYHCSPJXKB-CQSZACIVSA-N
XLogP2.61
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)butan-1-one with MolForge

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Related Compounds

[(2R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-4-oxobutan-2-yl] acetate
CID 95167550
2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
CID 170895488
methyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
CID 113480937
methyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate
CID 54020077
1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-methoxyphenyl)ethanone
CID 91973509
2,6-dimethoxy-4-[(2R,3R)-4-methoxy-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(methoxymethyl)butyl]phenol
CID 5491556
(E)-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 166436406
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
6-[(2S,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole
CID 51543861
6-[2-[4-[2,4-dimethoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-4-methoxy-1,3-benzodioxole
CID 172871449
methyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate
CID 104864935
1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate
CID 23250623

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)butan-1-one?
The IUPAC name of (3R)-3-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)butan-1-one (CID 95167236) is (3R)-3-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)butan-1-one.
What is the SMILES notation for (3R)-3-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)butan-1-one?
The canonical SMILES for (3R)-3-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)butan-1-one is COc1ccc(C(=O)C[C@H](O)Cc2cc(OC)c3c(c2)OCO3)cc1.
What is the InChIKey of (3R)-3-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)butan-1-one?
The InChIKey is FQIBSYHCSPJXKB-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20O6/c1-22-15-5-3-13(4-6-15)16(21)10-14(20)7-12-8-17(23-2)19-18(9-12)24-11-25-19/h3-6,8-9,14,20H,7,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (3R)-3-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)butan-1-one?
(3R)-3-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)butan-1-one has a molecular weight of 344.36 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)butan-1-one is sourced from PubChem (CID 95167236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).