(E)-1-(6-methoxy-1,3-benzoxathiol-5-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

C20H20O6S — CID 50902234

IUPAC(E)-1-(6-methoxy-1,3-benzoxathiol-5-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(/C=C/C(=O)c2cc3c(cc2OC)OCS3)c(OC)c1
InChIInChI=1S/C20H20O6S/c1-22-12-7-16(23-2)13(17(8-12)24-3)5-6-15(21)14-9-20-19(26-11-27-20)10-18(14)25-4/h5-10H,11H2,1-4H3/b6-5+
InChIKeyUQIFNYQRKNLSCT-AATRIKPKSA-N
MW388.44 g/mol
LogP4.06
Rot. Bonds7

About (E)-1-(6-methoxy-1,3-benzoxathiol-5-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

(E)-1-(6-methoxy-1,3-benzoxathiol-5-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 50902234) has the molecular formula C20H20O6S and a molecular weight of 388.44 g/mol. Its IUPAC name is (E)-1-(6-methoxy-1,3-benzoxathiol-5-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-methoxy-1,3-benzoxathiol-5-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
PubChem CID50902234
Molecular FormulaC20H20O6S
Molecular Weight388.44 g/mol
Exact Mass388.10
IUPAC Name(E)-1-(6-methoxy-1,3-benzoxathiol-5-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(/C=C/C(=O)c2cc3c(cc2OC)OCS3)c(OC)c1
InChIInChI=1S/C20H20O6S/c1-22-12-7-16(23-2)13(17(8-12)24-3)5-6-15(21)14-9-20-19(26-11-27-20)10-18(14)25-4/h5-10H,11H2,1-4H3/b6-5+
InChIKeyUQIFNYQRKNLSCT-AATRIKPKSA-N
XLogP4.06
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-methoxy-1,3-benzoxathiol-5-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(6-methoxy-1,3-benzoxathiol-5-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (CID 50902234) is (E)-1-(6-methoxy-1,3-benzoxathiol-5-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(6-methoxy-1,3-benzoxathiol-5-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(6-methoxy-1,3-benzoxathiol-5-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)c(/C=C/C(=O)c2cc3c(cc2OC)OCS3)c(OC)c1.
What is the InChIKey of (E)-1-(6-methoxy-1,3-benzoxathiol-5-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is UQIFNYQRKNLSCT-AATRIKPKSA-N. The full InChI is InChI=1S/C20H20O6S/c1-22-12-7-16(23-2)13(17(8-12)24-3)5-6-15(21)14-9-20-19(26-11-27-20)10-18(14)25-4/h5-10H,11H2,1-4H3/b6-5+.
What are the key properties of (E)-1-(6-methoxy-1,3-benzoxathiol-5-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(6-methoxy-1,3-benzoxathiol-5-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 388.44 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-methoxy-1,3-benzoxathiol-5-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 50902234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).