7'-(dimethylamino)-2'-(fluoromethyl)-5',5'-dimethyl-3'-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one

C32H36FNO8Si — CID 145429783

IUPAC7'-(dimethylamino)-2'-(fluoromethyl)-5',5'-dimethyl-3'-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one
SMILESCN(C)c1ccc2c(c1)[Si](C)(C)c1cc(OC[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(CF)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C32H36FNO8Si/c1-34(2)18-9-10-21-26(12-18)43(3,4)27-13-23(40-16-25-29(37)30(38)28(36)24(15-35)41-25)17(14-33)11-22(27)32(21)20-8-6-5-7-19(20)31(39)42-32/h5-13,24-25,28-30,35-38H,14-16H2,1-4H3/t24-,25+,28+,29+,30+,32?/m1/s1
InChIKeyJTOOCWZIBTYQHJ-LWRTXLOMSA-N
MW609.72 g/mol
LogP1.04
Rot. Bonds6

About 7'-(dimethylamino)-2'-(fluoromethyl)-5',5'-dimethyl-3'-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one

7'-(dimethylamino)-2'-(fluoromethyl)-5',5'-dimethyl-3'-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one (PubChem CID 145429783) has the molecular formula C32H36FNO8Si and a molecular weight of 609.72 g/mol. Its IUPAC name is 7'-(dimethylamino)-2'-(fluoromethyl)-5',5'-dimethyl-3'-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one.

Molecular Properties

Compound Name7'-(dimethylamino)-2'-(fluoromethyl)-5',5'-dimethyl-3'-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one
PubChem CID145429783
Molecular FormulaC32H36FNO8Si
Molecular Weight609.72 g/mol
Exact Mass609.22
IUPAC Name7'-(dimethylamino)-2'-(fluoromethyl)-5',5'-dimethyl-3'-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one
SMILESCN(C)c1ccc2c(c1)[Si](C)(C)c1cc(OC[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(CF)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C32H36FNO8Si/c1-34(2)18-9-10-21-26(12-18)43(3,4)27-13-23(40-16-25-29(37)30(38)28(36)24(15-35)41-25)17(14-33)11-22(27)32(21)20-8-6-5-7-19(20)31(39)42-32/h5-13,24-25,28-30,35-38H,14-16H2,1-4H3/t24-,25+,28+,29+,30+,32?/m1/s1
InChIKeyJTOOCWZIBTYQHJ-LWRTXLOMSA-N
XLogP1.04
TPSA128.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.72
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7'-(dimethylamino)-2'-(fluoromethyl)-5',5'-dimethyl-3'-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7'-(dimethylamino)-2'-(fluoromethyl)-5',5'-dimethyl-3'-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one?
The IUPAC name of 7'-(dimethylamino)-2'-(fluoromethyl)-5',5'-dimethyl-3'-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one (CID 145429783) is 7'-(dimethylamino)-2'-(fluoromethyl)-5',5'-dimethyl-3'-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one.
What is the SMILES notation for 7'-(dimethylamino)-2'-(fluoromethyl)-5',5'-dimethyl-3'-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one?
The canonical SMILES for 7'-(dimethylamino)-2'-(fluoromethyl)-5',5'-dimethyl-3'-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one is CN(C)c1ccc2c(c1)[Si](C)(C)c1cc(OC[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(CF)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 7'-(dimethylamino)-2'-(fluoromethyl)-5',5'-dimethyl-3'-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one?
The InChIKey is JTOOCWZIBTYQHJ-LWRTXLOMSA-N. The full InChI is InChI=1S/C32H36FNO8Si/c1-34(2)18-9-10-21-26(12-18)43(3,4)27-13-23(40-16-25-29(37)30(38)28(36)24(15-35)41-25)17(14-33)11-22(27)32(21)20-8-6-5-7-19(20)31(39)42-32/h5-13,24-25,28-30,35-38H,14-16H2,1-4H3/t24-,25+,28+,29+,30+,32?/m1/s1.
What are the key properties of 7'-(dimethylamino)-2'-(fluoromethyl)-5',5'-dimethyl-3'-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one?
7'-(dimethylamino)-2'-(fluoromethyl)-5',5'-dimethyl-3'-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one has a molecular weight of 609.72 g/mol, XLogP of 1.04, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-(dimethylamino)-2'-(fluoromethyl)-5',5'-dimethyl-3'-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one is sourced from PubChem (CID 145429783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).