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

C24H29F3N4O5 — CID 163238360

IUPAC(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(F)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCCCC2)C1
InChIInChI=1S/C24H29F3N4O5/c1-34-23-17(9-13-10-24(36-29-13)7-3-2-4-8-24)35-18(12-32)22(33)21(23)31-11-16(28-30-31)14-5-6-15(25)20(27)19(14)26/h5-6,11,17-18,21-23,32-33H,2-4,7-10,12H2,1H3/t17-,18-,21+,22+,23+/m1/s1
InChIKeyMFCKKWPPNSVBFX-JGOTUQMDSA-N
MW510.51 g/mol
LogP2.91
Rot. Bonds6

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

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 163238360) has the molecular formula C24H29F3N4O5 and a molecular weight of 510.51 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(2,3,4-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[4.5]dec-2-en-3-ylmethyl)-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID163238360
Molecular FormulaC24H29F3N4O5
Molecular Weight510.51 g/mol
Exact Mass510.21
IUPAC Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(F)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCCCC2)C1
InChIInChI=1S/C24H29F3N4O5/c1-34-23-17(9-13-10-24(36-29-13)7-3-2-4-8-24)35-18(12-32)22(33)21(23)31-11-16(28-30-31)14-5-6-15(25)20(27)19(14)26/h5-6,11,17-18,21-23,32-33H,2-4,7-10,12H2,1H3/t17-,18-,21+,22+,23+/m1/s1
InChIKeyMFCKKWPPNSVBFX-JGOTUQMDSA-N
XLogP2.91
TPSA111.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 52.91
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[4.5]dec-2-en-3-ylmethyl)-4-[4-(2,3,4-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[4.5]dec-2-en-3-ylmethyl)-4-[4-(2,3,4-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[4.5]dec-2-en-3-ylmethyl)-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 163238360) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(2,3,4-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[4.5]dec-2-en-3-ylmethyl)-4-[4-(2,3,4-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[4.5]dec-2-en-3-ylmethyl)-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3ccc(F)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCCCC2)C1.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is MFCKKWPPNSVBFX-JGOTUQMDSA-N. The full InChI is InChI=1S/C24H29F3N4O5/c1-34-23-17(9-13-10-24(36-29-13)7-3-2-4-8-24)35-18(12-32)22(33)21(23)31-11-16(28-30-31)14-5-6-15(25)20(27)19(14)26/h5-6,11,17-18,21-23,32-33H,2-4,7-10,12H2,1H3/t17-,18-,21+,22+,23+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol?
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 510.51 g/mol, XLogP of 2.91, 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[4.5]dec-2-en-3-ylmethyl)-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 163238360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).