(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.6]undec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C25H31F3N4O5 — CID 163238442

IUPAC(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.6]undec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCCCCC2)C1
InChIInChI=1S/C25H31F3N4O5/c1-35-24-19(10-15-11-25(37-30-15)6-4-2-3-5-7-25)36-20(13-33)23(34)22(24)32-12-18(29-31-32)14-8-16(26)21(28)17(27)9-14/h8-9,12,19-20,22-24,33-34H,2-7,10-11,13H2,1H3/t19-,20-,22+,23+,24+/m1/s1
InChIKeyQMHADSTWLSZSGI-QISNUPPCSA-N
MW524.54 g/mol
LogP3.30
Rot. Bonds6

About (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.6]undec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.6]undec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 163238442) has the molecular formula C25H31F3N4O5 and a molecular weight of 524.54 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.6]undec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.6]undec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID163238442
Molecular FormulaC25H31F3N4O5
Molecular Weight524.54 g/mol
Exact Mass524.22
IUPAC Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.6]undec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCCCCC2)C1
InChIInChI=1S/C25H31F3N4O5/c1-35-24-19(10-15-11-25(37-30-15)6-4-2-3-5-7-25)36-20(13-33)23(34)22(24)32-12-18(29-31-32)14-8-16(26)21(28)17(27)9-14/h8-9,12,19-20,22-24,33-34H,2-7,10-11,13H2,1H3/t19-,20-,22+,23+,24+/m1/s1
InChIKeyQMHADSTWLSZSGI-QISNUPPCSA-N
XLogP3.30
TPSA111.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 53.30
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)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.6]undec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.6]undec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.6]undec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 163238442) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.6]undec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.6]undec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.6]undec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCCCCC2)C1.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.6]undec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is QMHADSTWLSZSGI-QISNUPPCSA-N. The full InChI is InChI=1S/C25H31F3N4O5/c1-35-24-19(10-15-11-25(37-30-15)6-4-2-3-5-7-25)36-20(13-33)23(34)22(24)32-12-18(29-31-32)14-8-16(26)21(28)17(27)9-14/h8-9,12,19-20,22-24,33-34H,2-7,10-11,13H2,1H3/t19-,20-,22+,23+,24+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.6]undec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.6]undec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 524.54 g/mol, XLogP of 3.30, 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)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.6]undec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 163238442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).