[6'-(2,2-dimethylpropanoyloxy)-6-(6-hydroxyhexylcarbamoyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

C37H41NO9 — CID 99653141

IUPAC[6'-(2,2-dimethylpropanoyloxy)-6-(6-hydroxyhexylcarbamoyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCCCCCCO)cc21
InChIInChI=1S/C37H41NO9/c1-35(2,3)33(42)44-23-12-15-26-29(20-23)46-30-21-24(45-34(43)36(4,5)6)13-16-27(30)37(26)28-19-22(11-14-25(28)32(41)47-37)31(40)38-17-9-7-8-10-18-39/h11-16,19-21,39H,7-10,17-18H2,1-6H3,(H,38,40)
InChIKeyVHPPEIMYJKSYOC-UHFFFAOYSA-N
MW643.73 g/mol
LogP6.44
Rot. Bonds9

About [6'-(2,2-dimethylpropanoyloxy)-6-(6-hydroxyhexylcarbamoyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

[6'-(2,2-dimethylpropanoyloxy)-6-(6-hydroxyhexylcarbamoyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (PubChem CID 99653141) has the molecular formula C37H41NO9 and a molecular weight of 643.73 g/mol. Its IUPAC name is [6'-(2,2-dimethylpropanoyloxy)-6-(6-hydroxyhexylcarbamoyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6'-(2,2-dimethylpropanoyloxy)-6-(6-hydroxyhexylcarbamoyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
PubChem CID99653141
Molecular FormulaC37H41NO9
Molecular Weight643.73 g/mol
Exact Mass643.28
IUPAC Name[6'-(2,2-dimethylpropanoyloxy)-6-(6-hydroxyhexylcarbamoyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCCCCCCO)cc21
InChIInChI=1S/C37H41NO9/c1-35(2,3)33(42)44-23-12-15-26-29(20-23)46-30-21-24(45-34(43)36(4,5)6)13-16-27(30)37(26)28-19-22(11-14-25(28)32(41)47-37)31(40)38-17-9-7-8-10-18-39/h11-16,19-21,39H,7-10,17-18H2,1-6H3,(H,38,40)
InChIKeyVHPPEIMYJKSYOC-UHFFFAOYSA-N
XLogP6.44
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.73
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6'-(2,2-dimethylpropanoyloxy)-6-(6-hydroxyhexylcarbamoyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
The IUPAC name of [6'-(2,2-dimethylpropanoyloxy)-6-(6-hydroxyhexylcarbamoyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (CID 99653141) is [6'-(2,2-dimethylpropanoyloxy)-6-(6-hydroxyhexylcarbamoyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [6'-(2,2-dimethylpropanoyloxy)-6-(6-hydroxyhexylcarbamoyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [6'-(2,2-dimethylpropanoyloxy)-6-(6-hydroxyhexylcarbamoyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCCCCCCO)cc21.
What is the InChIKey of [6'-(2,2-dimethylpropanoyloxy)-6-(6-hydroxyhexylcarbamoyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
The InChIKey is VHPPEIMYJKSYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41NO9/c1-35(2,3)33(42)44-23-12-15-26-29(20-23)46-30-21-24(45-34(43)36(4,5)6)13-16-27(30)37(26)28-19-22(11-14-25(28)32(41)47-37)31(40)38-17-9-7-8-10-18-39/h11-16,19-21,39H,7-10,17-18H2,1-6H3,(H,38,40).
What are the key properties of [6'-(2,2-dimethylpropanoyloxy)-6-(6-hydroxyhexylcarbamoyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
[6'-(2,2-dimethylpropanoyloxy)-6-(6-hydroxyhexylcarbamoyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate has a molecular weight of 643.73 g/mol, XLogP of 6.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6'-(2,2-dimethylpropanoyloxy)-6-(6-hydroxyhexylcarbamoyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 99653141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).