methyl 2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate

C19H18O7 — CID 163006287

IUPACmethyl 2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(c1)C(CO)C(c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C19H18O7/c1-22-16-7-11(19(21)23-2)5-12-13(8-20)17(26-18(12)16)10-3-4-14-15(6-10)25-9-24-14/h3-7,13,17,20H,8-9H2,1-2H3
InChIKeyVRLLQDATJITICB-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.42
Rot. Bonds4

About methyl 2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate

methyl 2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate (PubChem CID 163006287) has the molecular formula C19H18O7 and a molecular weight of 358.35 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate
PubChem CID163006287
Molecular FormulaC19H18O7
Molecular Weight358.35 g/mol
Exact Mass358.11
IUPAC Namemethyl 2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(c1)C(CO)C(c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C19H18O7/c1-22-16-7-11(19(21)23-2)5-12-13(8-20)17(26-18(12)16)10-3-4-14-15(6-10)25-9-24-14/h3-7,13,17,20H,8-9H2,1-2H3
InChIKeyVRLLQDATJITICB-UHFFFAOYSA-N
XLogP2.42
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate with MolForge

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Related Compounds

methyl (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate
CID 91885026
3-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
CID 162885955
methyl (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 11485689
methyl 3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate
CID 162968509
methyl (E)-3-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate
CID 92852583
methyl 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-carboxylate
CID 91429082
4-[(2S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 154702982
3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 162842175
methyl 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 175081115
5-[(2R,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol
CID 118711164
4-[6-[3-(hydroxymethyl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]phenol
CID 56674691
4-[(3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 46898348

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate (CID 163006287) is methyl 2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate is COC(=O)c1cc(OC)c2c(c1)C(CO)C(c1ccc3c(c1)OCO3)O2.
What is the InChIKey of methyl 2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate?
The InChIKey is VRLLQDATJITICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O7/c1-22-16-7-11(19(21)23-2)5-12-13(8-20)17(26-18(12)16)10-3-4-14-15(6-10)25-9-24-14/h3-7,13,17,20H,8-9H2,1-2H3.
What are the key properties of methyl 2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate?
methyl 2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate has a molecular weight of 358.35 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate is sourced from PubChem (CID 163006287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).