(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)formate

C29H20O5S2 — CID 157215631

IUPAC(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)formate
SMILESCc1ccc2c(c1)Oc1cc(OC(=O)SSCc3ccccc3)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C29H20O5S2/c1-18-11-13-23-25(15-18)33-26-16-20(32-28(31)36-35-17-19-7-3-2-4-8-19)12-14-24(26)29(23)22-10-6-5-9-21(22)27(30)34-29/h2-16H,17H2,1H3
InChIKeyASJOYPCHEQQSCI-UHFFFAOYSA-N
MW512.61 g/mol
LogP7.64
Rot. Bonds4

About (6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)formate

(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)formate (PubChem CID 157215631) has the molecular formula C29H20O5S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is (6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)formate.

Molecular Properties

Compound Name(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)formate
PubChem CID157215631
Molecular FormulaC29H20O5S2
Molecular Weight512.61 g/mol
Exact Mass512.08
IUPAC Name(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)formate
SMILESCc1ccc2c(c1)Oc1cc(OC(=O)SSCc3ccccc3)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C29H20O5S2/c1-18-11-13-23-25(15-18)33-26-16-20(32-28(31)36-35-17-19-7-3-2-4-8-19)12-14-24(26)29(23)22-10-6-5-9-21(22)27(30)34-29/h2-16H,17H2,1H3
InChIKeyASJOYPCHEQQSCI-UHFFFAOYSA-N
XLogP7.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', '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
O-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate
CID 153370334
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
CID 153370355
CID 153370355
3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 159193234
(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
CID 171749794
(5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 58325865
O-[3-oxo-6'-(phenyldisulfanyl)carbothioyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl] (phenyldisulfanyl)methanethioate
CID 153370359
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
CID 67127068
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58299391
(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate
CID 130229809
2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid
CID 91060599

Frequently Asked Questions

What is the IUPAC name of (6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)formate?
The IUPAC name of (6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)formate (CID 157215631) is (6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)formate.
What is the SMILES notation for (6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)formate?
The canonical SMILES for (6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)formate is Cc1ccc2c(c1)Oc1cc(OC(=O)SSCc3ccccc3)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of (6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)formate?
The InChIKey is ASJOYPCHEQQSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20O5S2/c1-18-11-13-23-25(15-18)33-26-16-20(32-28(31)36-35-17-19-7-3-2-4-8-19)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 (6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)formate?
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)formate has a molecular weight of 512.61 g/mol, XLogP of 7.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)formate is sourced from PubChem (CID 157215631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).