3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane

C51H50O8 — CID 158761491

IUPAC3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane
SMILESC.C.CC(C)(C)c1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21.COc1ccc2c(c1)Oc1cc(C(C)(C)C)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C25H22O4.C24H20O4.2CH4/c1-24(2,3)15-9-11-19-21(13-15)28-22-14-16(27-4)10-12-20(22)25(19)18-8-6-5-7-17(18)23(26)29-25;1-23(2,3)14-8-10-18-20(12-14)27-21-13-15(25)9-11-19(21)24(18)17-7-5-4-6-16(17)22(26)28-24;;/h5-14H,1-4H3;4-13,25H,1-3H3;2*1H4
InChIKeyIOSPRUGCGUSWOM-UHFFFAOYSA-N
MW790.95 g/mol
LogP12.09
Rot. Bonds1

About 3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane

3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane (PubChem CID 158761491) has the molecular formula C51H50O8 and a molecular weight of 790.95 g/mol. Its IUPAC name is 3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane.

Molecular Properties

Compound Name3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane
PubChem CID158761491
Molecular FormulaC51H50O8
Molecular Weight790.95 g/mol
Exact Mass790.35
IUPAC Name3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane
SMILESC.C.CC(C)(C)c1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21.COc1ccc2c(c1)Oc1cc(C(C)(C)C)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C25H22O4.C24H20O4.2CH4/c1-24(2,3)15-9-11-19-21(13-15)28-22-14-16(27-4)10-12-20(22)25(19)18-8-6-5-7-17(18)23(26)29-25;1-23(2,3)14-8-10-18-20(12-14)27-21-13-15(25)9-11-19(21)24(18)17-7-5-4-6-16(17)22(26)28-24;;/h5-14H,1-4H3;4-13,25H,1-3H3;2*1H4
InChIKeyIOSPRUGCGUSWOM-UHFFFAOYSA-N
XLogP12.09
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.95
LogP ≤ 512.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane with MolForge

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Related Compounds

3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
3'-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 19829084
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
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58299391
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
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
tert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620200
(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate
CID 42614803
sodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol;hydride
CID 175533354

Frequently Asked Questions

What is the IUPAC name of 3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane?
The IUPAC name of 3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane (CID 158761491) is 3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane.
What is the SMILES notation for 3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane?
The canonical SMILES for 3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane is C.C.CC(C)(C)c1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21.COc1ccc2c(c1)Oc1cc(C(C)(C)C)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of 3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane?
The InChIKey is IOSPRUGCGUSWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4.C24H20O4.2CH4/c1-24(2,3)15-9-11-19-21(13-15)28-22-14-16(27-4)10-12-20(22)25(19)18-8-6-5-7-17(18)23(26)29-25;1-23(2,3)14-8-10-18-20(12-14)27-21-13-15(25)9-11-19(21)24(18)17-7-5-4-6-16(17)22(26)28-24;;/h5-14H,1-4H3;4-13,25H,1-3H3;2*1H4.
What are the key properties of 3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane?
3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane has a molecular weight of 790.95 g/mol, XLogP of 12.09, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane is sourced from PubChem (CID 158761491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).