tert-butyl 2-[3-(hydroxymethyl)-6-methoxy-1-oxoisochromen-8-yl]oxyacetate

C17H20O7 — CID 10854321

IUPACtert-butyl 2-[3-(hydroxymethyl)-6-methoxy-1-oxoisochromen-8-yl]oxyacetate
SMILESCOc1cc(OCC(=O)OC(C)(C)C)c2c(=O)oc(CO)cc2c1
InChIInChI=1S/C17H20O7/c1-17(2,3)24-14(19)9-22-13-7-11(21-4)5-10-6-12(8-18)23-16(20)15(10)13/h5-7,18H,8-9H2,1-4H3
InChIKeySCEJFSUDYACMGZ-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.01
Rot. Bonds5

About tert-butyl 2-[3-(hydroxymethyl)-6-methoxy-1-oxoisochromen-8-yl]oxyacetate

tert-butyl 2-[3-(hydroxymethyl)-6-methoxy-1-oxoisochromen-8-yl]oxyacetate (PubChem CID 10854321) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is tert-butyl 2-[3-(hydroxymethyl)-6-methoxy-1-oxoisochromen-8-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(hydroxymethyl)-6-methoxy-1-oxoisochromen-8-yl]oxyacetate
PubChem CID10854321
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Nametert-butyl 2-[3-(hydroxymethyl)-6-methoxy-1-oxoisochromen-8-yl]oxyacetate
SMILESCOc1cc(OCC(=O)OC(C)(C)C)c2c(=O)oc(CO)cc2c1
InChIInChI=1S/C17H20O7/c1-17(2,3)24-14(19)9-22-13-7-11(21-4)5-10-6-12(8-18)23-16(20)15(10)13/h5-7,18H,8-9H2,1-4H3
InChIKeySCEJFSUDYACMGZ-UHFFFAOYSA-N
XLogP2.01
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[3-(hydroxymethyl)-6-methoxy-1-oxoisochromen-8-yl]oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-hydroxy-3-(hydroxymethyl)-6-(114C)methoxyisochromen-1-one
CID 10376324
S-[(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)methyl] ethanethioate
CID 139606258
tert-butyl 2-(4-amino-2-methoxyphenoxy)acetate
CID 58858064
tert-butyl 2-(2,4,5-trifluorophenoxy)acetate
CID 91623166
8-hydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-6-methoxyisochromen-1-one
CID 45359353
tert-butyl 2-[4-[2,6-bis(bromomethyl)-4-pyridinyl]-3,5-dimethoxyphenoxy]acetate
CID 69320998
tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 883280
tert-butyl 2-(5-formyl-2-methoxyphenoxy)acetate
CID 171130082
diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22057125
tert-butyl 2-[3-(hydroxymethyl)-5-methylphenoxy]acetate
CID 70899434
tert-butyl 2-[2-(2-hydroxyethoxy)phenoxy]acetate
CID 142585494
tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
CID 86631069

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(hydroxymethyl)-6-methoxy-1-oxoisochromen-8-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[3-(hydroxymethyl)-6-methoxy-1-oxoisochromen-8-yl]oxyacetate (CID 10854321) is tert-butyl 2-[3-(hydroxymethyl)-6-methoxy-1-oxoisochromen-8-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[3-(hydroxymethyl)-6-methoxy-1-oxoisochromen-8-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[3-(hydroxymethyl)-6-methoxy-1-oxoisochromen-8-yl]oxyacetate is COc1cc(OCC(=O)OC(C)(C)C)c2c(=O)oc(CO)cc2c1.
What is the InChIKey of tert-butyl 2-[3-(hydroxymethyl)-6-methoxy-1-oxoisochromen-8-yl]oxyacetate?
The InChIKey is SCEJFSUDYACMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O7/c1-17(2,3)24-14(19)9-22-13-7-11(21-4)5-10-6-12(8-18)23-16(20)15(10)13/h5-7,18H,8-9H2,1-4H3.
What are the key properties of tert-butyl 2-[3-(hydroxymethyl)-6-methoxy-1-oxoisochromen-8-yl]oxyacetate?
tert-butyl 2-[3-(hydroxymethyl)-6-methoxy-1-oxoisochromen-8-yl]oxyacetate has a molecular weight of 336.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(hydroxymethyl)-6-methoxy-1-oxoisochromen-8-yl]oxyacetate is sourced from PubChem (CID 10854321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).