ethyl [4-[(2R,3R)-5-formyl-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl] carbonate

C21H22O7 — CID 176589640

IUPACethyl [4-[(2R,3R)-5-formyl-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl] carbonate
SMILESCCOC(=O)Oc1ccc([C@@H]2Oc3c(OC)cc(C=O)cc3[C@H]2C)cc1OC
InChIInChI=1S/C21H22O7/c1-5-26-21(23)27-16-7-6-14(10-17(16)24-3)19-12(2)15-8-13(11-22)9-18(25-4)20(15)28-19/h6-12,19H,5H2,1-4H3/t12-,19-/m1/s1
InChIKeySFYGUGPWFBRDKV-CWTRNNRKSA-N
MW386.40 g/mol
LogP4.29
Rot. Bonds6

About ethyl [4-[(2R,3R)-5-formyl-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl] carbonate

ethyl [4-[(2R,3R)-5-formyl-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl] carbonate (PubChem CID 176589640) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is ethyl [4-[(2R,3R)-5-formyl-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[(2R,3R)-5-formyl-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl] carbonate
PubChem CID176589640
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Nameethyl [4-[(2R,3R)-5-formyl-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl] carbonate
SMILESCCOC(=O)Oc1ccc([C@@H]2Oc3c(OC)cc(C=O)cc3[C@H]2C)cc1OC
InChIInChI=1S/C21H22O7/c1-5-26-21(23)27-16-7-6-14(10-17(16)24-3)19-12(2)15-8-13(11-22)9-18(25-4)20(15)28-19/h6-12,19H,5H2,1-4H3/t12-,19-/m1/s1
InChIKeySFYGUGPWFBRDKV-CWTRNNRKSA-N
XLogP4.29
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze ethyl [4-[(2R,3R)-5-formyl-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl] carbonate 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

(2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 10520316
2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 5318746
(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 162955070
(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran
CID 71763018
[2-acetyloxy-4-[(2S,3S)-5-[(E)-but-1-enyl]-3-ethyl-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]phenyl] acetate
CID 163040944
(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid;hydrate
CID 70553353
[(E)-3-[2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate
CID 101073259
2-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 5281836
2-methoxy-4-[(2S,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 51136353
(2S,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran
CID 163025828
ethyl 2-(3-acetyloxy-4-hydroxyphenyl)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate
CID 102232162
2-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]oxyethyl-trimethylazanium;hydrate
CID 70575298

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[(2R,3R)-5-formyl-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl] carbonate?
The IUPAC name of ethyl [4-[(2R,3R)-5-formyl-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl] carbonate (CID 176589640) is ethyl [4-[(2R,3R)-5-formyl-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl] carbonate.
What is the SMILES notation for ethyl [4-[(2R,3R)-5-formyl-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl] carbonate?
The canonical SMILES for ethyl [4-[(2R,3R)-5-formyl-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl] carbonate is CCOC(=O)Oc1ccc([C@@H]2Oc3c(OC)cc(C=O)cc3[C@H]2C)cc1OC.
What is the InChIKey of ethyl [4-[(2R,3R)-5-formyl-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl] carbonate?
The InChIKey is SFYGUGPWFBRDKV-CWTRNNRKSA-N. The full InChI is InChI=1S/C21H22O7/c1-5-26-21(23)27-16-7-6-14(10-17(16)24-3)19-12(2)15-8-13(11-22)9-18(25-4)20(15)28-19/h6-12,19H,5H2,1-4H3/t12-,19-/m1/s1.
What are the key properties of ethyl [4-[(2R,3R)-5-formyl-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl] carbonate?
ethyl [4-[(2R,3R)-5-formyl-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl] carbonate has a molecular weight of 386.40 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[(2R,3R)-5-formyl-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl] carbonate is sourced from PubChem (CID 176589640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).