(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C23H28F3N5O5 — CID 169429014

IUPAC(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2,8-diazaspiro[4.5]dec-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(CCNCC2)C1
InChIInChI=1S/C23H28F3N5O5/c1-34-22-17(8-13-9-23(36-29-13)2-4-27-5-3-23)35-18(11-32)21(33)20(22)31-10-16(28-30-31)12-6-14(24)19(26)15(25)7-12/h6-7,10,17-18,20-22,27,32-33H,2-5,8-9,11H2,1H3/t17-,18-,20+,21+,22+/m1/s1
InChIKeyOGTHKVWHQBQBKJ-BJKUESEOSA-N
MW511.50 g/mol
LogP1.33
Rot. Bonds6

About (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2,8-diazaspiro[4.5]dec-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-2,8-diazaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 169429014) has the molecular formula C23H28F3N5O5 and a molecular weight of 511.50 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2,8-diazaspiro[4.5]dec-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-2,8-diazaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID169429014
Molecular FormulaC23H28F3N5O5
Molecular Weight511.50 g/mol
Exact Mass511.20
IUPAC Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2,8-diazaspiro[4.5]dec-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(CCNCC2)C1
InChIInChI=1S/C23H28F3N5O5/c1-34-22-17(8-13-9-23(36-29-13)2-4-27-5-3-23)35-18(11-32)21(33)20(22)31-10-16(28-30-31)12-6-14(24)19(26)15(25)7-12/h6-7,10,17-18,20-22,27,32-33H,2-5,8-9,11H2,1H3/t17-,18-,20+,21+,22+/m1/s1
InChIKeyOGTHKVWHQBQBKJ-BJKUESEOSA-N
XLogP1.33
TPSA123.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-2,8-diazaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol with MolForge

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Related Compounds

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-(4-methylphenyl)triazol-1-yl]methyl]oxane-3,4,5-triol
CID 57392121
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-phenyltriazol-1-yl)methyl]oxane-3,4,5-triol
CID 57397427
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol
CID 57397428
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 166634452
US10774102, Example 86
CID 122468113
US10774102, Example 77
CID 140821049
US11377464, Example 86
CID 155657434
US11377464, Example 77
CID 155657441
US11267811, Example 10
CID 156376700
US20230295182, Example 1.54
CID 163238358
US20230295182, Example 1.18
CID 163238359
US20230295182, Example 1.13
CID 163238360

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2,8-diazaspiro[4.5]dec-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-2,8-diazaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 169429014) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2,8-diazaspiro[4.5]dec-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-2,8-diazaspiro[4.5]dec-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-2,8-diazaspiro[4.5]dec-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(CCNCC2)C1.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is OGTHKVWHQBQBKJ-BJKUESEOSA-N. The full InChI is InChI=1S/C23H28F3N5O5/c1-34-22-17(8-13-9-23(36-29-13)2-4-27-5-3-23)35-18(11-32)21(33)20(22)31-10-16(28-30-31)12-6-14(24)19(26)15(25)7-12/h6-7,10,17-18,20-22,27,32-33H,2-5,8-9,11H2,1H3/t17-,18-,20+,21+,22+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2,8-diazaspiro[4.5]dec-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-2,8-diazaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 511.50 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 169429014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).