3',6'-dihydroxy-7-(phenylmethoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one

C28H20O7 — CID 66672757

IUPAC3',6'-dihydroxy-7-(phenylmethoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cccc(OCOCc3ccccc3)c21
InChIInChI=1S/C28H20O7/c29-18-9-11-20-24(13-18)34-25-14-19(30)10-12-21(25)28(20)22-7-4-8-23(26(22)27(31)35-28)33-16-32-15-17-5-2-1-3-6-17/h1-14,29-30H,15-16H2
InChIKeyPFONSQIEWDTZSP-UHFFFAOYSA-N
MW468.46 g/mol
LogP5.22
Rot. Bonds5

About 3',6'-dihydroxy-7-(phenylmethoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one

3',6'-dihydroxy-7-(phenylmethoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 66672757) has the molecular formula C28H20O7 and a molecular weight of 468.46 g/mol. Its IUPAC name is 3',6'-dihydroxy-7-(phenylmethoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-dihydroxy-7-(phenylmethoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID66672757
Molecular FormulaC28H20O7
Molecular Weight468.46 g/mol
Exact Mass468.12
IUPAC Name3',6'-dihydroxy-7-(phenylmethoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cccc(OCOCc3ccccc3)c21
InChIInChI=1S/C28H20O7/c29-18-9-11-20-24(13-18)34-25-14-19(30)10-12-21(25)28(20)22-7-4-8-23(26(22)27(31)35-28)33-16-32-15-17-5-2-1-3-6-17/h1-14,29-30H,15-16H2
InChIKeyPFONSQIEWDTZSP-UHFFFAOYSA-N
XLogP5.22
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.46
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 57106395
CID 57106395
3',6'-dihydroxy-7-(methoxymethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154937336
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-phenylethylbenzene
CID 68989148
7-acetyl-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 67395441
7-(2-aminoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 90302910
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
7-[(2S)-2-aminopropanoyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 90756649
7-(1-aminoprop-2-enyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 68571230
7-(ethylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18961660
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
6,7-diethyl-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 118368085

Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxy-7-(phenylmethoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-dihydroxy-7-(phenylmethoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 66672757) is 3',6'-dihydroxy-7-(phenylmethoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-dihydroxy-7-(phenylmethoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-dihydroxy-7-(phenylmethoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cccc(OCOCc3ccccc3)c21.
What is the InChIKey of 3',6'-dihydroxy-7-(phenylmethoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is PFONSQIEWDTZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O7/c29-18-9-11-20-24(13-18)34-25-14-19(30)10-12-21(25)28(20)22-7-4-8-23(26(22)27(31)35-28)33-16-32-15-17-5-2-1-3-6-17/h1-14,29-30H,15-16H2.
What are the key properties of 3',6'-dihydroxy-7-(phenylmethoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one?
3',6'-dihydroxy-7-(phenylmethoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 468.46 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxy-7-(phenylmethoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 66672757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).