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

C24H29ClF2N4O5 — CID 163238359

IUPAC(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)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(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCCCC2)C1
InChIInChI=1S/C24H29ClF2N4O5/c1-34-23-18(9-14-10-24(36-29-14)5-3-2-4-6-24)35-19(12-32)22(33)21(23)31-11-17(28-30-31)13-7-15(26)20(25)16(27)8-13/h7-8,11,18-19,21-23,32-33H,2-6,9-10,12H2,1H3/t18-,19-,21+,22+,23+/m1/s1
InChIKeyVRNICCQAZXTHJM-XDOCFNAUSA-N
MW526.97 g/mol
LogP3.42
Rot. Bonds6

About (2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)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-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol (PubChem CID 163238359) has the molecular formula C24H29ClF2N4O5 and a molecular weight of 526.97 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)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-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol
PubChem CID163238359
Molecular FormulaC24H29ClF2N4O5
Molecular Weight526.97 g/mol
Exact Mass526.18
IUPAC Name(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)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(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCCCC2)C1
InChIInChI=1S/C24H29ClF2N4O5/c1-34-23-18(9-14-10-24(36-29-14)5-3-2-4-6-24)35-19(12-32)22(33)21(23)31-11-17(28-30-31)13-7-15(26)20(25)16(27)8-13/h7-8,11,18-19,21-23,32-33H,2-6,9-10,12H2,1H3/t18-,19-,21+,22+,23+/m1/s1
InChIKeyVRNICCQAZXTHJM-XDOCFNAUSA-N
XLogP3.42
TPSA111.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.97
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)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
US10774102, Example 80
CID 122468134
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
US10774102, Example 82
CID 140821068
US11377464, Example 84
CID 155657348

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)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-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol (CID 163238359) is (2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)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-3,5-difluorophenyl)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-3,5-difluorophenyl)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(-c3cc(F)c(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-3,5-difluorophenyl)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 VRNICCQAZXTHJM-XDOCFNAUSA-N. The full InChI is InChI=1S/C24H29ClF2N4O5/c1-34-23-18(9-14-10-24(36-29-14)5-3-2-4-6-24)35-19(12-32)22(33)21(23)31-11-17(28-30-31)13-7-15(26)20(25)16(27)8-13/h7-8,11,18-19,21-23,32-33H,2-6,9-10,12H2,1H3/t18-,19-,21+,22+,23+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)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-3,5-difluorophenyl)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 526.97 g/mol, XLogP of 3.42, 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-3,5-difluorophenyl)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 163238359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).