(2,5-dihydroxypyrrol-1-yl) 3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate

C29H19NO11 — CID 54085727

IUPAC(2,5-dihydroxypyrrol-1-yl) 3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2c(C(=O)On3c(O)ccc3O)cccc21
InChIInChI=1S/C29H19NO11/c1-14(31)37-16-6-8-19-22(12-16)39-23-13-17(38-15(2)32)7-9-20(23)29(19)21-5-3-4-18(26(21)28(36)40-29)27(35)41-30-24(33)10-11-25(30)34/h3-13,33-34H,1-2H3
InChIKeyMQHVTNBIHQXYON-UHFFFAOYSA-N
MW557.47 g/mol
LogP3.59
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate

(2,5-dihydroxypyrrol-1-yl) 3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate (PubChem CID 54085727) has the molecular formula C29H19NO11 and a molecular weight of 557.47 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
PubChem CID54085727
Molecular FormulaC29H19NO11
Molecular Weight557.47 g/mol
Exact Mass557.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2c(C(=O)On3c(O)ccc3O)cccc21
InChIInChI=1S/C29H19NO11/c1-14(31)37-16-6-8-19-22(12-16)39-23-13-17(38-15(2)32)7-9-20(23)29(19)21-5-3-4-18(26(21)28(36)40-29)27(35)41-30-24(33)10-11-25(30)34/h3-13,33-34H,1-2H3
InChIKeyMQHVTNBIHQXYON-UHFFFAOYSA-N
XLogP3.59
TPSA159.82 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.47
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
CID 53658517
(2,5-Dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
CID 54233475
(2,5-Dihydroxypyrrol-1-yl) 3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 54363199
(2,5-Dihydroxypyrrol-1-yl) 2',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
CID 90871271
(2,5-Dihydroxypyrrol-1-yl) 2',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
CID 91161206
2-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid
CID 123676732
2-(2,7-Difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid
CID 136597547
2-(2,7-Difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid
CID 136652753
(2,5-Dihydroxypyrrol-1-yl) 6,7-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 91133434
[(2,5-Dihydroxypyrrol-1-yl)amino] 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
CID 123271591
(2,5-Dihydroxypyrrol-1-yl) 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoate
CID 136647694
(2,5-dihydroxypyrrol-1-yl) (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylate
CID 53633751

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate (CID 54085727) is (2,5-dihydroxypyrrol-1-yl) 3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate is CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2c(C(=O)On3c(O)ccc3O)cccc21.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate?
The InChIKey is MQHVTNBIHQXYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19NO11/c1-14(31)37-16-6-8-19-22(12-16)39-23-13-17(38-15(2)32)7-9-20(23)29(19)21-5-3-4-18(26(21)28(36)40-29)27(35)41-30-24(33)10-11-25(30)34/h3-13,33-34H,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate has a molecular weight of 557.47 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate is sourced from PubChem (CID 54085727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).