(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate

C28H26O6 — CID 130229809

IUPAC(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate
SMILESCCCCCCCC(=O)Oc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C28H26O6/c1-2-3-4-5-6-11-26(30)32-19-13-15-23-25(17-19)33-24-16-18(29)12-14-22(24)28(23)21-10-8-7-9-20(21)27(31)34-28/h7-10,12-17,29H,2-6,11H2,1H3
InChIKeyIEDXWVFSBRPYTF-UHFFFAOYSA-N
MW458.51 g/mol
LogP6.23
Rot. Bonds7

About (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate

(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate (PubChem CID 130229809) has the molecular formula C28H26O6 and a molecular weight of 458.51 g/mol. Its IUPAC name is (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate.

Molecular Properties

Compound Name(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate
PubChem CID130229809
Molecular FormulaC28H26O6
Molecular Weight458.51 g/mol
Exact Mass458.17
IUPAC Name(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate
SMILESCCCCCCCC(=O)Oc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C28H26O6/c1-2-3-4-5-6-11-26(30)32-19-13-15-23-25(17-19)33-24-16-18(29)12-14-22(24)28(23)21-10-8-7-9-20(21)27(31)34-28/h7-10,12-17,29H,2-6,11H2,1H3
InChIKeyIEDXWVFSBRPYTF-UHFFFAOYSA-N
XLogP6.23
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;tetradecanoic acid
CID 89438548
(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
CID 171749794
N-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)hexanamide
CID 177336949
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 22862103
sodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol;hydride
CID 175533354
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
(4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 57227385
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
3,3-bis(4-hydroxy-2-nonylphenyl)-2-benzofuran-1-one
CID 139627166

Frequently Asked Questions

What is the IUPAC name of (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate?
The IUPAC name of (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate (CID 130229809) is (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate.
What is the SMILES notation for (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate?
The canonical SMILES for (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate is CCCCCCCC(=O)Oc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate?
The InChIKey is IEDXWVFSBRPYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O6/c1-2-3-4-5-6-11-26(30)32-19-13-15-23-25(17-19)33-24-16-18(29)12-14-22(24)28(23)21-10-8-7-9-20(21)27(31)34-28/h7-10,12-17,29H,2-6,11H2,1H3.
What are the key properties of (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate?
(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate has a molecular weight of 458.51 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate is sourced from PubChem (CID 130229809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).