(1S,4S)-1-hydroxy-4-phenylselanyl-1,2,3,4-tetrahydroxanthen-9-one

C19H16O3Se — CID 132599116

IUPAC(1S,4S)-1-hydroxy-4-phenylselanyl-1,2,3,4-tetrahydroxanthen-9-one
SMILESO=c1c2c(oc3ccccc13)[C@@H]([Se]c1ccccc1)CC[C@@H]2O
InChIInChI=1S/C19H16O3Se/c20-14-10-11-16(23-12-6-2-1-3-7-12)19-17(14)18(21)13-8-4-5-9-15(13)22-19/h1-9,14,16,20H,10-11H2/t14-,16-/m0/s1
InChIKeyYQSSZEKKQVKBBM-HOCLYGCPSA-N
MW371.29 g/mol
LogP2.69
Rot. Bonds2

About (1S,4S)-1-hydroxy-4-phenylselanyl-1,2,3,4-tetrahydroxanthen-9-one

(1S,4S)-1-hydroxy-4-phenylselanyl-1,2,3,4-tetrahydroxanthen-9-one (PubChem CID 132599116) has the molecular formula C19H16O3Se and a molecular weight of 371.29 g/mol. Its IUPAC name is (1S,4S)-1-hydroxy-4-phenylselanyl-1,2,3,4-tetrahydroxanthen-9-one.

Molecular Properties

Compound Name(1S,4S)-1-hydroxy-4-phenylselanyl-1,2,3,4-tetrahydroxanthen-9-one
PubChem CID132599116
Molecular FormulaC19H16O3Se
Molecular Weight371.29 g/mol
Exact Mass372.03
IUPAC Name(1S,4S)-1-hydroxy-4-phenylselanyl-1,2,3,4-tetrahydroxanthen-9-one
SMILESO=c1c2c(oc3ccccc13)[C@@H]([Se]c1ccccc1)CC[C@@H]2O
InChIInChI=1S/C19H16O3Se/c20-14-10-11-16(23-12-6-2-1-3-7-12)19-17(14)18(21)13-8-4-5-9-15(13)22-19/h1-9,14,16,20H,10-11H2/t14-,16-/m0/s1
InChIKeyYQSSZEKKQVKBBM-HOCLYGCPSA-N
XLogP2.69
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

13-phenyl-2,4,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-11,15-dione
CID 100831307
(11S,15S)-2,16-dioxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraen-9-one
CID 101041214
(3S,4S)-3,4-dihydroxy-3,4-dihydro-2H-dibenzofuran-1-one
CID 154631405
2-(1-aminoethyl)-3-cyclopropylchromen-4-one
CID 163498713
3-hydroxy-2-phenylchromen-4-one;iron
CID 161072875
(4-oxo-2-phenylchromen-3-yl) cyclohexanecarboxylate
CID 20998224
3-(oxiran-2-ylmethoxy)-2-phenylchromen-4-one
CID 87249691
3-[hydroxy(phenyl)methyl]-2-phenylchromen-4-one
CID 11077963
(1R,3S,4S)-3,4-dihydroxy-1-[(4-methoxyphenyl)methoxy]-1,2,3,4-tetrahydroxanthen-9-one
CID 132599118
propane;xanthen-9-one
CID 90876458
bis(9-oxoxanthen-2-yl)iodanium
CID 23034927
2-(oxiran-2-ylmethoxy)-3-phenylchromen-4-one
CID 174682179

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-hydroxy-4-phenylselanyl-1,2,3,4-tetrahydroxanthen-9-one?
The IUPAC name of (1S,4S)-1-hydroxy-4-phenylselanyl-1,2,3,4-tetrahydroxanthen-9-one (CID 132599116) is (1S,4S)-1-hydroxy-4-phenylselanyl-1,2,3,4-tetrahydroxanthen-9-one.
What is the SMILES notation for (1S,4S)-1-hydroxy-4-phenylselanyl-1,2,3,4-tetrahydroxanthen-9-one?
The canonical SMILES for (1S,4S)-1-hydroxy-4-phenylselanyl-1,2,3,4-tetrahydroxanthen-9-one is O=c1c2c(oc3ccccc13)[C@@H]([Se]c1ccccc1)CC[C@@H]2O.
What is the InChIKey of (1S,4S)-1-hydroxy-4-phenylselanyl-1,2,3,4-tetrahydroxanthen-9-one?
The InChIKey is YQSSZEKKQVKBBM-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H16O3Se/c20-14-10-11-16(23-12-6-2-1-3-7-12)19-17(14)18(21)13-8-4-5-9-15(13)22-19/h1-9,14,16,20H,10-11H2/t14-,16-/m0/s1.
What are the key properties of (1S,4S)-1-hydroxy-4-phenylselanyl-1,2,3,4-tetrahydroxanthen-9-one?
(1S,4S)-1-hydroxy-4-phenylselanyl-1,2,3,4-tetrahydroxanthen-9-one has a molecular weight of 371.29 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-hydroxy-4-phenylselanyl-1,2,3,4-tetrahydroxanthen-9-one is sourced from PubChem (CID 132599116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).