[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-3-thiophen-2-ylprop-2-enoate

C21H18O5S — CID 50908346

IUPAC[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1OC(=O)/C=C/c1cccs1
InChIInChI=1S/C21H18O5S/c1-21(2)18(25-20(23)8-6-15-4-3-9-27-15)11-14-10-13-5-7-19(22)24-16(13)12-17(14)26-21/h3-10,12,18H,11H2,1-2H3/b8-6+/t18-/m0/s1
InChIKeyVTXVOGLPYWYLGQ-IWHGQQBYSA-N
MW382.44 g/mol
LogP4.19
Rot. Bonds3

About [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-3-thiophen-2-ylprop-2-enoate

[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 50908346) has the molecular formula C21H18O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID50908346
Molecular FormulaC21H18O5S
Molecular Weight382.44 g/mol
Exact Mass382.09
IUPAC Name[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1OC(=O)/C=C/c1cccs1
InChIInChI=1S/C21H18O5S/c1-21(2)18(25-20(23)8-6-15-4-3-9-27-15)11-14-10-13-5-7-19(22)24-16(13)12-17(14)26-21/h3-10,12,18H,11H2,1-2H3/b8-6+/t18-/m0/s1
InChIKeyVTXVOGLPYWYLGQ-IWHGQQBYSA-N
XLogP4.19
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-3-thiophen-2-ylprop-2-enoate (CID 50908346) is [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-3-thiophen-2-ylprop-2-enoate is CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1OC(=O)/C=C/c1cccs1.
What is the InChIKey of [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is VTXVOGLPYWYLGQ-IWHGQQBYSA-N. The full InChI is InChI=1S/C21H18O5S/c1-21(2)18(25-20(23)8-6-15-4-3-9-27-15)11-14-10-13-5-7-19(22)24-16(13)12-17(14)26-21/h3-10,12,18H,11H2,1-2H3/b8-6+/t18-/m0/s1.
What are the key properties of [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-3-thiophen-2-ylprop-2-enoate?
[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 382.44 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 50908346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).