3-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal

C20H18O6 — CID 162885955

IUPAC3-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
SMILESCOc1cc(C=CC=O)cc2c1O[C@H](c1ccc3c(c1)OCO3)[C@H]2CO
InChIInChI=1S/C20H18O6/c1-23-18-8-12(3-2-6-21)7-14-15(10-22)19(26-20(14)18)13-4-5-16-17(9-13)25-11-24-16/h2-9,15,19,22H,10-11H2,1H3/t15-,19+/m0/s1
InChIKeyWMSOKIAFJYVUKN-HNAYVOBHSA-N
MW354.36 g/mol
LogP2.85
Rot. Bonds5

About 3-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal

3-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal (PubChem CID 162885955) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal.

Molecular Properties

Compound Name3-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
PubChem CID162885955
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name3-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
SMILESCOc1cc(C=CC=O)cc2c1O[C@H](c1ccc3c(c1)OCO3)[C@H]2CO
InChIInChI=1S/C20H18O6/c1-23-18-8-12(3-2-6-21)7-14-15(10-22)19(26-20(14)18)13-4-5-16-17(9-13)25-11-24-16/h2-9,15,19,22H,10-11H2,1H3/t15-,19+/m0/s1
InChIKeyWMSOKIAFJYVUKN-HNAYVOBHSA-N
XLogP2.85
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal?
The IUPAC name of 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) is 3-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal.
What is the SMILES notation for 3-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal?
The canonical SMILES for 3-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal is COc1cc(C=CC=O)cc2c1O[C@H](c1ccc3c(c1)OCO3)[C@H]2CO.
What is the InChIKey of 3-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal?
The InChIKey is WMSOKIAFJYVUKN-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H18O6/c1-23-18-8-12(3-2-6-21)7-14-15(10-22)19(26-20(14)18)13-4-5-16-17(9-13)25-11-24-16/h2-9,15,19,22H,10-11H2,1H3/t15-,19+/m0/s1.
What are the key properties of 3-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal?
3-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal has a molecular weight of 354.36 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal is sourced from PubChem (CID 162885955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).