methyl 2-[8'-methyl-6'-(methylsulfanylmethoxy)-3-oxospiro[2-benzofuran-1,9'-8,8a-dihydroxanthene]-3'-yl]oxyacetate

C26H24O7S — CID 70870535

IUPACmethyl 2-[8'-methyl-6'-(methylsulfanylmethoxy)-3-oxospiro[2-benzofuran-1,9'-8,8a-dihydroxanthene]-3'-yl]oxyacetate
SMILESCOC(=O)COc1ccc2c(c1)OC1=CC(OCSC)=CC(C)C1C21OC(=O)c2ccccc21
InChIInChI=1S/C26H24O7S/c1-15-10-17(31-14-34-3)12-22-24(15)26(19-7-5-4-6-18(19)25(28)33-26)20-9-8-16(11-21(20)32-22)30-13-23(27)29-2/h4-12,15,24H,13-14H2,1-3H3
InChIKeyPYADVJAYRKRMHQ-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.42
Rot. Bonds6

About methyl 2-[8'-methyl-6'-(methylsulfanylmethoxy)-3-oxospiro[2-benzofuran-1,9'-8,8a-dihydroxanthene]-3'-yl]oxyacetate

methyl 2-[8'-methyl-6'-(methylsulfanylmethoxy)-3-oxospiro[2-benzofuran-1,9'-8,8a-dihydroxanthene]-3'-yl]oxyacetate (PubChem CID 70870535) has the molecular formula C26H24O7S and a molecular weight of 480.54 g/mol. Its IUPAC name is methyl 2-[8'-methyl-6'-(methylsulfanylmethoxy)-3-oxospiro[2-benzofuran-1,9'-8,8a-dihydroxanthene]-3'-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[8'-methyl-6'-(methylsulfanylmethoxy)-3-oxospiro[2-benzofuran-1,9'-8,8a-dihydroxanthene]-3'-yl]oxyacetate
PubChem CID70870535
Molecular FormulaC26H24O7S
Molecular Weight480.54 g/mol
Exact Mass480.12
IUPAC Namemethyl 2-[8'-methyl-6'-(methylsulfanylmethoxy)-3-oxospiro[2-benzofuran-1,9'-8,8a-dihydroxanthene]-3'-yl]oxyacetate
SMILESCOC(=O)COc1ccc2c(c1)OC1=CC(OCSC)=CC(C)C1C21OC(=O)c2ccccc21
InChIInChI=1S/C26H24O7S/c1-15-10-17(31-14-34-3)12-22-24(15)26(19-7-5-4-6-18(19)25(28)33-26)20-9-8-16(11-21(20)32-22)30-13-23(27)29-2/h4-12,15,24H,13-14H2,1-3H3
InChIKeyPYADVJAYRKRMHQ-UHFFFAOYSA-N
XLogP4.42
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Fluorescein
CID 16850
Fluorescein, diacetate
CID 65047
3',6'-Diethoxyfluorescein
CID 161373
diiodofluorescein disodium salt
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benzoic acid 2-((2S)-7-oxo-2,3-dihydrofuro(3,2-g)(1)benzopyran-2-yl)propan-2-yl ester
CID 1042895
Amorphispironon E
CID 3086653
Fluorescein dipotassium
CID 80878
3-(2-Oxopropoxy)-6h-benzo[c]chromen-6-one
CID 701976
1-methyl-1-(7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl)ethyl benzoate
CID 2841561
Ethyl 2-(4-oxo-3-phenylchromen-7-yl)oxyacetate
CID 702816
Sodium 3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-3',6'-bis(olate)
CID 9885981
Butanoic acid, 3-oxospiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3',6'-diyl ester
CID 81719

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8'-methyl-6'-(methylsulfanylmethoxy)-3-oxospiro[2-benzofuran-1,9'-8,8a-dihydroxanthene]-3'-yl]oxyacetate?
The IUPAC name of methyl 2-[8'-methyl-6'-(methylsulfanylmethoxy)-3-oxospiro[2-benzofuran-1,9'-8,8a-dihydroxanthene]-3'-yl]oxyacetate (CID 70870535) is methyl 2-[8'-methyl-6'-(methylsulfanylmethoxy)-3-oxospiro[2-benzofuran-1,9'-8,8a-dihydroxanthene]-3'-yl]oxyacetate.
What is the SMILES notation for methyl 2-[8'-methyl-6'-(methylsulfanylmethoxy)-3-oxospiro[2-benzofuran-1,9'-8,8a-dihydroxanthene]-3'-yl]oxyacetate?
The canonical SMILES for methyl 2-[8'-methyl-6'-(methylsulfanylmethoxy)-3-oxospiro[2-benzofuran-1,9'-8,8a-dihydroxanthene]-3'-yl]oxyacetate is COC(=O)COc1ccc2c(c1)OC1=CC(OCSC)=CC(C)C1C21OC(=O)c2ccccc21.
What is the InChIKey of methyl 2-[8'-methyl-6'-(methylsulfanylmethoxy)-3-oxospiro[2-benzofuran-1,9'-8,8a-dihydroxanthene]-3'-yl]oxyacetate?
The InChIKey is PYADVJAYRKRMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O7S/c1-15-10-17(31-14-34-3)12-22-24(15)26(19-7-5-4-6-18(19)25(28)33-26)20-9-8-16(11-21(20)32-22)30-13-23(27)29-2/h4-12,15,24H,13-14H2,1-3H3.
What are the key properties of methyl 2-[8'-methyl-6'-(methylsulfanylmethoxy)-3-oxospiro[2-benzofuran-1,9'-8,8a-dihydroxanthene]-3'-yl]oxyacetate?
methyl 2-[8'-methyl-6'-(methylsulfanylmethoxy)-3-oxospiro[2-benzofuran-1,9'-8,8a-dihydroxanthene]-3'-yl]oxyacetate has a molecular weight of 480.54 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8'-methyl-6'-(methylsulfanylmethoxy)-3-oxospiro[2-benzofuran-1,9'-8,8a-dihydroxanthene]-3'-yl]oxyacetate is sourced from PubChem (CID 70870535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).