(3'R,4'S,5'S,6'R,7S)-1-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-oxane]-3',4',5'-triol

C22H22FNO6 — CID 24831799

IUPAC(3'R,4'S,5'S,6'R,7S)-1-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-oxane]-3',4',5'-triol
SMILESOC[C@H]1O[C@]2(OCc3cc4ccn(Cc5ccc(F)cc5)c4cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H22FNO6/c23-15-3-1-12(2-4-15)9-24-6-5-13-7-14-11-29-22(16(14)8-17(13)24)21(28)20(27)19(26)18(10-25)30-22/h1-8,18-21,25-28H,9-11H2/t18-,19-,20+,21-,22+/m1/s1
InChIKeyCUBLCVGQXHURNA-BDHVOXNPSA-N
MW415.42 g/mol
LogP0.99
Rot. Bonds3

About (3'R,4'S,5'S,6'R,7S)-1-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-oxane]-3',4',5'-triol

(3'R,4'S,5'S,6'R,7S)-1-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-oxane]-3',4',5'-triol (PubChem CID 24831799) has the molecular formula C22H22FNO6 and a molecular weight of 415.42 g/mol. Its IUPAC name is (3'R,4'S,5'S,6'R,7S)-1-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-oxane]-3',4',5'-triol.

Molecular Properties

Compound Name(3'R,4'S,5'S,6'R,7S)-1-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-oxane]-3',4',5'-triol
PubChem CID24831799
Molecular FormulaC22H22FNO6
Molecular Weight415.42 g/mol
Exact Mass415.14
IUPAC Name(3'R,4'S,5'S,6'R,7S)-1-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-oxane]-3',4',5'-triol
SMILESOC[C@H]1O[C@]2(OCc3cc4ccn(Cc5ccc(F)cc5)c4cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H22FNO6/c23-15-3-1-12(2-4-15)9-24-6-5-13-7-14-11-29-22(16(14)8-17(13)24)21(28)20(27)19(26)18(10-25)30-22/h1-8,18-21,25-28H,9-11H2/t18-,19-,20+,21-,22+/m1/s1
InChIKeyCUBLCVGQXHURNA-BDHVOXNPSA-N
XLogP0.99
TPSA104.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3'R,4'S,5'S,6'R,7S)-1-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-oxane]-3',4',5'-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'R,4'S,5'S,6'R,7S)-1-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-oxane]-3',4',5'-triol?
The IUPAC name of (3'R,4'S,5'S,6'R,7S)-1-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-oxane]-3',4',5'-triol (CID 24831799) is (3'R,4'S,5'S,6'R,7S)-1-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-oxane]-3',4',5'-triol.
What is the SMILES notation for (3'R,4'S,5'S,6'R,7S)-1-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-oxane]-3',4',5'-triol?
The canonical SMILES for (3'R,4'S,5'S,6'R,7S)-1-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-oxane]-3',4',5'-triol is OC[C@H]1O[C@]2(OCc3cc4ccn(Cc5ccc(F)cc5)c4cc32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3'R,4'S,5'S,6'R,7S)-1-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-oxane]-3',4',5'-triol?
The InChIKey is CUBLCVGQXHURNA-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H22FNO6/c23-15-3-1-12(2-4-15)9-24-6-5-13-7-14-11-29-22(16(14)8-17(13)24)21(28)20(27)19(26)18(10-25)30-22/h1-8,18-21,25-28H,9-11H2/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (3'R,4'S,5'S,6'R,7S)-1-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-oxane]-3',4',5'-triol?
(3'R,4'S,5'S,6'R,7S)-1-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-oxane]-3',4',5'-triol has a molecular weight of 415.42 g/mol, XLogP of 0.99, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4'S,5'S,6'R,7S)-1-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 24831799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).