methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate

C18H18O6 — CID 99998622

IUPACmethyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C[C@H](c1ccc(OC)cc1)c1cc2c(cc1O)OCO2
InChIInChI=1S/C18H18O6/c1-21-12-5-3-11(4-6-12)13(8-18(20)22-2)14-7-16-17(9-15(14)19)24-10-23-16/h3-7,9,13,19H,8,10H2,1-2H3/t13-/m1/s1
InChIKeyVTNSPQRYYUWLHL-CYBMUJFWSA-N
MW330.34 g/mol
LogP2.82
Rot. Bonds5

About methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate

methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate (PubChem CID 99998622) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate
PubChem CID99998622
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Namemethyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C[C@H](c1ccc(OC)cc1)c1cc2c(cc1O)OCO2
InChIInChI=1S/C18H18O6/c1-21-12-5-3-11(4-6-12)13(8-18(20)22-2)14-7-16-17(9-15(14)19)24-10-23-16/h3-7,9,13,19H,8,10H2,1-2H3/t13-/m1/s1
InChIKeyVTNSPQRYYUWLHL-CYBMUJFWSA-N
XLogP2.82
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate
CID 102565145
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
6-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 7584187
6-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 680439
methyl 3-(1,3-benzodioxol-5-yl)-3-[4-[1-(1,3-benzodioxol-5-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
CID 102564684
(3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 27013788
methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate
CID 102577757
methyl 3-anilino-3-(4-methoxyphenyl)propanoate
CID 146162562
4-chloro-2-[3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid
CID 101065395
methyl 3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-yl)propanoate
CID 171649075
(3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxochromen-3-yl)propanamide
CID 125428709
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate (CID 99998622) is methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate is COC(=O)C[C@H](c1ccc(OC)cc1)c1cc2c(cc1O)OCO2.
What is the InChIKey of methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate?
The InChIKey is VTNSPQRYYUWLHL-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18O6/c1-21-12-5-3-11(4-6-12)13(8-18(20)22-2)14-7-16-17(9-15(14)19)24-10-23-16/h3-7,9,13,19H,8,10H2,1-2H3/t13-/m1/s1.
What are the key properties of methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate?
methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate has a molecular weight of 330.34 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 99998622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).