N-(6-acetamidohexyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C29H28N2O7 — CID 20836625

IUPACN-(6-acetamidohexyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCC(=O)NCCCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C29H28N2O7/c1-17(32)30-12-4-2-3-5-13-31-27(35)18-6-9-21-24(14-18)29(38-28(21)36)22-10-7-19(33)15-25(22)37-26-16-20(34)8-11-23(26)29/h6-11,14-16,33-34H,2-5,12-13H2,1H3,(H,30,32)(H,31,35)
InChIKeyNYDPRVGMTFCAQC-UHFFFAOYSA-N
MW516.55 g/mol
LogP4.09
Rot. Bonds8

About N-(6-acetamidohexyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

N-(6-acetamidohexyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 20836625) has the molecular formula C29H28N2O7 and a molecular weight of 516.55 g/mol. Its IUPAC name is N-(6-acetamidohexyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound NameN-(6-acetamidohexyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID20836625
Molecular FormulaC29H28N2O7
Molecular Weight516.55 g/mol
Exact Mass516.19
IUPAC NameN-(6-acetamidohexyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCC(=O)NCCCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C29H28N2O7/c1-17(32)30-12-4-2-3-5-13-31-27(35)18-6-9-21-24(14-18)29(38-28(21)36)22-10-7-19(33)15-25(22)37-26-16-20(34)8-11-23(26)29/h6-11,14-16,33-34H,2-5,12-13H2,1H3,(H,30,32)(H,31,35)
InChIKeyNYDPRVGMTFCAQC-UHFFFAOYSA-N
XLogP4.09
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-acetamidohexyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The IUPAC name of N-(6-acetamidohexyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 20836625) is N-(6-acetamidohexyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for N-(6-acetamidohexyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for N-(6-acetamidohexyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is CC(=O)NCCCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of N-(6-acetamidohexyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is NYDPRVGMTFCAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7/c1-17(32)30-12-4-2-3-5-13-31-27(35)18-6-9-21-24(14-18)29(38-28(21)36)22-10-7-19(33)15-25(22)37-26-16-20(34)8-11-23(26)29/h6-11,14-16,33-34H,2-5,12-13H2,1H3,(H,30,32)(H,31,35).
What are the key properties of N-(6-acetamidohexyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
N-(6-acetamidohexyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 516.55 g/mol, XLogP of 4.09, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamidohexyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 20836625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).