(2R,3R,4S,5R,6R)-4-[4-(3-fluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol

C25H33FN4O5 — CID 163238440

IUPAC(2R,3R,4S,5R,6R)-4-[4-(3-fluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCCCC2)C1
InChIInChI=1S/C25H33FN4O5/c1-15-6-7-16(10-18(15)26)19-13-30(29-27-19)22-23(32)21(14-31)34-20(24(22)33-2)11-17-12-25(35-28-17)8-4-3-5-9-25/h6-7,10,13,20-24,31-32H,3-5,8-9,11-12,14H2,1-2H3/t20-,21-,22+,23+,24+/m1/s1
InChIKeyITXJQKRSEARKOQ-DJCPXJLLSA-N
MW488.56 g/mol
LogP2.94
Rot. Bonds6

About (2R,3R,4S,5R,6R)-4-[4-(3-fluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol

(2R,3R,4S,5R,6R)-4-[4-(3-fluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol (PubChem CID 163238440) has the molecular formula C25H33FN4O5 and a molecular weight of 488.56 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-4-[4-(3-fluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-4-[4-(3-fluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol
PubChem CID163238440
Molecular FormulaC25H33FN4O5
Molecular Weight488.56 g/mol
Exact Mass488.24
IUPAC Name(2R,3R,4S,5R,6R)-4-[4-(3-fluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCCCC2)C1
InChIInChI=1S/C25H33FN4O5/c1-15-6-7-16(10-18(15)26)19-13-30(29-27-19)22-23(32)21(14-31)34-20(24(22)33-2)11-17-12-25(35-28-17)8-4-3-5-9-25/h6-7,10,13,20-24,31-32H,3-5,8-9,11-12,14H2,1-2H3/t20-,21-,22+,23+,24+/m1/s1
InChIKeyITXJQKRSEARKOQ-DJCPXJLLSA-N
XLogP2.94
TPSA111.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R,6R)-4-[4-(3-fluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(3-fluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(3-fluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol (CID 163238440) is (2R,3R,4S,5R,6R)-4-[4-(3-fluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-4-[4-(3-fluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-4-[4-(3-fluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCCCC2)C1.
What is the InChIKey of (2R,3R,4S,5R,6R)-4-[4-(3-fluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol?
The InChIKey is ITXJQKRSEARKOQ-DJCPXJLLSA-N. The full InChI is InChI=1S/C25H33FN4O5/c1-15-6-7-16(10-18(15)26)19-13-30(29-27-19)22-23(32)21(14-31)34-20(24(22)33-2)11-17-12-25(35-28-17)8-4-3-5-9-25/h6-7,10,13,20-24,31-32H,3-5,8-9,11-12,14H2,1-2H3/t20-,21-,22+,23+,24+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-4-[4-(3-fluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol?
(2R,3R,4S,5R,6R)-4-[4-(3-fluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol has a molecular weight of 488.56 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-4-[4-(3-fluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol is sourced from PubChem (CID 163238440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).