O-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate

C29H20O5S3 — CID 153370334

IUPACO-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate
SMILESCOc1ccc2c(c1)Oc1cc(OC(=S)SSCc3ccccc3)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C29H20O5S3/c1-31-19-11-13-23-25(15-19)33-26-16-20(32-28(35)37-36-17-18-7-3-2-4-8-18)12-14-24(26)29(23)22-10-6-5-9-21(22)27(30)34-29/h2-16H,17H2,1H3
InChIKeyYRINULPEUGLQAK-UHFFFAOYSA-N
MW544.68 g/mol
LogP7.51
Rot. Bonds5

About O-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate

O-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate (PubChem CID 153370334) has the molecular formula C29H20O5S3 and a molecular weight of 544.68 g/mol. Its IUPAC name is O-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate.

Molecular Properties

Compound NameO-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate
PubChem CID153370334
Molecular FormulaC29H20O5S3
Molecular Weight544.68 g/mol
Exact Mass544.05
IUPAC NameO-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate
SMILESCOc1ccc2c(c1)Oc1cc(OC(=S)SSCc3ccccc3)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C29H20O5S3/c1-31-19-11-13-23-25(15-19)33-26-16-20(32-28(35)37-36-17-18-7-3-2-4-8-18)12-14-24(26)29(23)22-10-6-5-9-21(22)27(30)34-29/h2-16H,17H2,1H3
InChIKeyYRINULPEUGLQAK-UHFFFAOYSA-N
XLogP7.51
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

O-(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate
CID 161321595
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)formate
CID 157215631
O-[3-oxo-6'-(phenyldisulfanyl)carbothioyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl] (phenyldisulfanyl)methanethioate
CID 153370359
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58299391
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate
CID 42614803
3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane
CID 158761491
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 21242146
tert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620200
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
CID 67127068
(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
CID 171749794

Frequently Asked Questions

What is the IUPAC name of O-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate?
The IUPAC name of O-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate (CID 153370334) is O-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate.
What is the SMILES notation for O-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate?
The canonical SMILES for O-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate is COc1ccc2c(c1)Oc1cc(OC(=S)SSCc3ccccc3)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of O-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate?
The InChIKey is YRINULPEUGLQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20O5S3/c1-31-19-11-13-23-25(15-19)33-26-16-20(32-28(35)37-36-17-18-7-3-2-4-8-18)12-14-24(26)29(23)22-10-6-5-9-21(22)27(30)34-29/h2-16H,17H2,1H3.
What are the key properties of O-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate?
O-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate has a molecular weight of 544.68 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate is sourced from PubChem (CID 153370334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).