4'-(fluoromethyl)-3'-[(4R,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C29H27FO9 — CID 155411167

IUPAC4'-(fluoromethyl)-3'-[(4R,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCOc1ccc2c(c1)Oc1c(ccc(OC3C[C@@H](O)[C@@H](OC)[C@@H](CO)O3)c1CF)C21OC(=O)c2ccccc21
InChIInChI=1S/C29H27FO9/c1-34-15-7-8-19-23(11-15)38-26-17(13-30)22(36-25-12-21(32)27(35-2)24(14-31)37-25)10-9-20(26)29(19)18-6-4-3-5-16(18)28(33)39-29/h3-11,21,24-25,27,31-32H,12-14H2,1-2H3/t21-,24-,25?,27-,29?/m1/s1
InChIKeyRGKADLAVQDKBNH-UIKXYOFPSA-N
MW538.52 g/mol
LogP3.59
Rot. Bonds6

About 4'-(fluoromethyl)-3'-[(4R,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one

4'-(fluoromethyl)-3'-[(4R,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 155411167) has the molecular formula C29H27FO9 and a molecular weight of 538.52 g/mol. Its IUPAC name is 4'-(fluoromethyl)-3'-[(4R,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name4'-(fluoromethyl)-3'-[(4R,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID155411167
Molecular FormulaC29H27FO9
Molecular Weight538.52 g/mol
Exact Mass538.16
IUPAC Name4'-(fluoromethyl)-3'-[(4R,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCOc1ccc2c(c1)Oc1c(ccc(OC3C[C@@H](O)[C@@H](OC)[C@@H](CO)O3)c1CF)C21OC(=O)c2ccccc21
InChIInChI=1S/C29H27FO9/c1-34-15-7-8-19-23(11-15)38-26-17(13-30)22(36-25-12-21(32)27(35-2)24(14-31)37-25)10-9-20(26)29(19)18-6-4-3-5-16(18)28(33)39-29/h3-11,21,24-25,27,31-32H,12-14H2,1-2H3/t21-,24-,25?,27-,29?/m1/s1
InChIKeyRGKADLAVQDKBNH-UIKXYOFPSA-N
XLogP3.59
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.52
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4'-(fluoromethyl)-3'-[(4R,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

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Related Compounds

[(2R,3R,4R)-4-benzoyloxy-3-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[4'-(fluoromethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyoxan-2-yl]methyl benzoate
CID 155411383
[4'-(hydroxymethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate
CID 155410904
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58299391
3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 56846066
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
6'-methoxy-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carbaldehyde
CID 170415482
(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate
CID 42614803
O-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate
CID 153370334
tert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620200
(2S,4R,5R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 129011241
3',6'-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 68807666
7'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19'-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-1-one
CID 90469757

Frequently Asked Questions

What is the IUPAC name of 4'-(fluoromethyl)-3'-[(4R,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 4'-(fluoromethyl)-3'-[(4R,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 155411167) is 4'-(fluoromethyl)-3'-[(4R,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 4'-(fluoromethyl)-3'-[(4R,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 4'-(fluoromethyl)-3'-[(4R,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one is COc1ccc2c(c1)Oc1c(ccc(OC3C[C@@H](O)[C@@H](OC)[C@@H](CO)O3)c1CF)C21OC(=O)c2ccccc21.
What is the InChIKey of 4'-(fluoromethyl)-3'-[(4R,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is RGKADLAVQDKBNH-UIKXYOFPSA-N. The full InChI is InChI=1S/C29H27FO9/c1-34-15-7-8-19-23(11-15)38-26-17(13-30)22(36-25-12-21(32)27(35-2)24(14-31)37-25)10-9-20(26)29(19)18-6-4-3-5-16(18)28(33)39-29/h3-11,21,24-25,27,31-32H,12-14H2,1-2H3/t21-,24-,25?,27-,29?/m1/s1.
What are the key properties of 4'-(fluoromethyl)-3'-[(4R,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
4'-(fluoromethyl)-3'-[(4R,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 538.52 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(fluoromethyl)-3'-[(4R,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 155411167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).