[2-methoxy-5-[3-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate

C19H19O8PS — CID 66888259

IUPAC[2-methoxy-5-[3-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate
SMILESCOc1ccc(C=CC(=O)c2cc3c(cc2OC)OCCS3)cc1OP(=O)(O)O
InChIInChI=1S/C19H19O8PS/c1-24-15-6-4-12(9-17(15)27-28(21,22)23)3-5-14(20)13-10-19-18(11-16(13)25-2)26-7-8-29-19/h3-6,9-11H,7-8H2,1-2H3,(H2,21,22,23)
InChIKeyPVKSHOZCVWTABM-UHFFFAOYSA-N
MW438.39 g/mol
LogP3.56
Rot. Bonds7

About [2-methoxy-5-[3-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate

[2-methoxy-5-[3-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate (PubChem CID 66888259) has the molecular formula C19H19O8PS and a molecular weight of 438.39 g/mol. Its IUPAC name is [2-methoxy-5-[3-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-methoxy-5-[3-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate
PubChem CID66888259
Molecular FormulaC19H19O8PS
Molecular Weight438.39 g/mol
Exact Mass438.05
IUPAC Name[2-methoxy-5-[3-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate
SMILESCOc1ccc(C=CC(=O)c2cc3c(cc2OC)OCCS3)cc1OP(=O)(O)O
InChIInChI=1S/C19H19O8PS/c1-24-15-6-4-12(9-17(15)27-28(21,22)23)3-5-14(20)13-10-19-18(11-16(13)25-2)26-7-8-29-19/h3-6,9-11H,7-8H2,1-2H3,(H2,21,22,23)
InChIKeyPVKSHOZCVWTABM-UHFFFAOYSA-N
XLogP3.56
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one
CID 66871755
3-(4-bromophenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one
CID 66871760
(E)-1-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 50902406
[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate
CID 10151116
(E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one
CID 50903027
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 66871110
3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid
CID 67184403
3-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-7-yl)prop-2-en-1-one
CID 66871726
(E)-1-(2,4-dimethoxy-5-methylsulfanylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 66871728
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 4636794
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6125451
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[3-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate?
The IUPAC name of [2-methoxy-5-[3-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate (CID 66888259) is [2-methoxy-5-[3-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [2-methoxy-5-[3-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [2-methoxy-5-[3-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate is COc1ccc(C=CC(=O)c2cc3c(cc2OC)OCCS3)cc1OP(=O)(O)O.
What is the InChIKey of [2-methoxy-5-[3-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate?
The InChIKey is PVKSHOZCVWTABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19O8PS/c1-24-15-6-4-12(9-17(15)27-28(21,22)23)3-5-14(20)13-10-19-18(11-16(13)25-2)26-7-8-29-19/h3-6,9-11H,7-8H2,1-2H3,(H2,21,22,23).
What are the key properties of [2-methoxy-5-[3-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate?
[2-methoxy-5-[3-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate has a molecular weight of 438.39 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[3-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 66888259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).