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

C24H30ClFN4O5 — CID 169429017

IUPAC(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)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(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCCCC2)C1
InChIInChI=1S/C24H30ClFN4O5/c1-33-23-19(10-15-11-24(35-28-15)7-3-2-4-8-24)34-20(13-31)22(32)21(23)30-12-18(27-29-30)14-5-6-16(25)17(26)9-14/h5-6,9,12,19-23,31-32H,2-4,7-8,10-11,13H2,1H3/t19-,20-,21+,22+,23+/m1/s1
InChIKeyKRPQUNRSMWHRKR-VROINQGHSA-N
MW508.98 g/mol
LogP3.28
Rot. Bonds6

About (2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)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-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol (PubChem CID 169429017) has the molecular formula C24H30ClFN4O5 and a molecular weight of 508.98 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)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-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol
PubChem CID169429017
Molecular FormulaC24H30ClFN4O5
Molecular Weight508.98 g/mol
Exact Mass508.19
IUPAC Name(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)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(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCCCC2)C1
InChIInChI=1S/C24H30ClFN4O5/c1-33-23-19(10-15-11-24(35-28-15)7-3-2-4-8-24)34-20(13-31)22(32)21(23)30-12-18(27-29-30)14-5-6-16(25)17(26)9-14/h5-6,9,12,19-23,31-32H,2-4,7-8,10-11,13H2,1H3/t19-,20-,21+,22+,23+/m1/s1
InChIKeyKRPQUNRSMWHRKR-VROINQGHSA-N
XLogP3.28
TPSA111.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.98
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)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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Related Compounds

(2R,3R,4S,5R,6R)-2-[5-(3-chlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505859
US11267811, Example 2
CID 138516478
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(3-chlorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797808
(2R,3S,4R,5S,6R)-2-[[4-(3-chlorophenyl)triazol-1-yl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57399104
(2S,3S,4S,5S,6R)-2-[4-(3-chlorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57402608
US10774102, Example 80
CID 122468134
US10774102, Example 83
CID 122468138
US10774102, Example 84
CID 122468187
US11267811, Example 7
CID 138516471
US11267811, Example 13
CID 138517020
US10774102, Example 85
CID 140821011
US10774102, Example 81
CID 140821041

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)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-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol (CID 169429017) is (2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)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-(4-chloro-3-fluorophenyl)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-(4-chloro-3-fluorophenyl)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(Cl)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-(4-chloro-3-fluorophenyl)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 KRPQUNRSMWHRKR-VROINQGHSA-N. The full InChI is InChI=1S/C24H30ClFN4O5/c1-33-23-19(10-15-11-24(35-28-15)7-3-2-4-8-24)34-20(13-31)22(32)21(23)30-12-18(27-29-30)14-5-6-16(25)17(26)9-14/h5-6,9,12,19-23,31-32H,2-4,7-8,10-11,13H2,1H3/t19-,20-,21+,22+,23+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)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-(4-chloro-3-fluorophenyl)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 508.98 g/mol, XLogP of 3.28, 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-(4-chloro-3-fluorophenyl)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 169429017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).