acetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate

C27H18O10 — CID 90792179

IUPACacetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
SMILESCC(=O)OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21
InChIInChI=1S/C27H18O10/c1-13(28)33-17-5-8-20-23(11-17)36-24-12-18(34-14(2)29)6-9-21(24)27(20)22-10-16(25(31)35-15(3)30)4-7-19(22)26(32)37-27/h4-12H,1-3H3
InChIKeyFQEPVLDEHDVCNY-UHFFFAOYSA-N
MW502.43 g/mol
LogP3.81
Rot. Bonds3

About acetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate

acetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate (PubChem CID 90792179) has the molecular formula C27H18O10 and a molecular weight of 502.43 g/mol. Its IUPAC name is acetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate.

Molecular Properties

Compound Nameacetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
PubChem CID90792179
Molecular FormulaC27H18O10
Molecular Weight502.43 g/mol
Exact Mass502.09
IUPAC Nameacetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
SMILESCC(=O)OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21
InChIInChI=1S/C27H18O10/c1-13(28)33-17-5-8-20-23(11-17)36-24-12-18(34-14(2)29)6-9-21(24)27(20)22-10-16(25(31)35-15(3)30)4-7-19(22)26(32)37-27/h4-12H,1-3H3
InChIKeyFQEPVLDEHDVCNY-UHFFFAOYSA-N
XLogP3.81
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 140772643
3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 54321497
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
CID 67127068
3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 90689393
(6'-acetyloxy-5-carbonazidoyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 91188977
2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid
CID 91060599
(2,5-dioxopyrrolidin-1-yl) 3'-methoxy-6'-(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 142095100
(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)imino-iminoazanium
CID 6370665
(5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 58325865
(4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 57227385
[6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
CID 101336735

Frequently Asked Questions

What is the IUPAC name of acetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The IUPAC name of acetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate (CID 90792179) is acetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate.
What is the SMILES notation for acetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The canonical SMILES for acetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate is CC(=O)OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21.
What is the InChIKey of acetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The InChIKey is FQEPVLDEHDVCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O10/c1-13(28)33-17-5-8-20-23(11-17)36-24-12-18(34-14(2)29)6-9-21(24)27(20)22-10-16(25(31)35-15(3)30)4-7-19(22)26(32)37-27/h4-12H,1-3H3.
What are the key properties of acetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
acetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate has a molecular weight of 502.43 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate is sourced from PubChem (CID 90792179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).