methyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanoate

C17H15ClO7 — CID 102564842

IUPACmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanoate
SMILESCOC(=O)CC(c1cc(Cl)c2c(c1)OCO2)c1c(O)cc(C)oc1=O
InChIInChI=1S/C17H15ClO7/c1-8-3-12(19)15(17(21)25-8)10(6-14(20)22-2)9-4-11(18)16-13(5-9)23-7-24-16/h3-5,10,19H,6-7H2,1-2H3
InChIKeyIMRHPHAPYZMLPM-UHFFFAOYSA-N
MW366.75 g/mol
LogP2.73
Rot. Bonds4

About methyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanoate

methyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanoate (PubChem CID 102564842) has the molecular formula C17H15ClO7 and a molecular weight of 366.75 g/mol. Its IUPAC name is methyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanoate
PubChem CID102564842
Molecular FormulaC17H15ClO7
Molecular Weight366.75 g/mol
Exact Mass366.05
IUPAC Namemethyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanoate
SMILESCOC(=O)CC(c1cc(Cl)c2c(c1)OCO2)c1c(O)cc(C)oc1=O
InChIInChI=1S/C17H15ClO7/c1-8-3-12(19)15(17(21)25-8)10(6-14(20)22-2)9-4-11(18)16-13(5-9)23-7-24-16/h3-5,10,19H,6-7H2,1-2H3
InChIKeyIMRHPHAPYZMLPM-UHFFFAOYSA-N
XLogP2.73
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.75
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanoate with MolForge

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Related Compounds

methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate
CID 95859841
methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)propanoate
CID 136811425
methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 43143689
3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
CID 91973698
ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 61150233
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate
CID 99993083
(3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 78947545
N-(4-chlorophenyl)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide
CID 91973448
(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide
CID 93257523
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid
CID 43753685
N-[(3,4-dichlorophenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
CID 91973523
ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate
CID 62395424

Frequently Asked Questions

What is the IUPAC name of methyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanoate?
The IUPAC name of methyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanoate (CID 102564842) is methyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanoate.
What is the SMILES notation for methyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanoate?
The canonical SMILES for methyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanoate is COC(=O)CC(c1cc(Cl)c2c(c1)OCO2)c1c(O)cc(C)oc1=O.
What is the InChIKey of methyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanoate?
The InChIKey is IMRHPHAPYZMLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO7/c1-8-3-12(19)15(17(21)25-8)10(6-14(20)22-2)9-4-11(18)16-13(5-9)23-7-24-16/h3-5,10,19H,6-7H2,1-2H3.
What are the key properties of methyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanoate?
methyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanoate has a molecular weight of 366.75 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanoate is sourced from PubChem (CID 102564842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).