(3aR,5R,6R,6aR)-5-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2,2-dimethyl-6-phenyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol

C19H25N3O5 — CID 57337595

IUPAC(3aR,5R,6R,6aR)-5-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2,2-dimethyl-6-phenyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H](Cn3cc(C(C)(C)O)nn3)[C@](O)(c3ccccc3)[C@H]2O1
InChIInChI=1S/C19H25N3O5/c1-17(2,23)13-10-22(21-20-13)11-14-19(24,12-8-6-5-7-9-12)15-16(25-14)27-18(3,4)26-15/h5-10,14-16,23-24H,11H2,1-4H3/t14-,15+,16-,19-/m1/s1
InChIKeyMWUDGNAUCCQESC-YYAJDYIMSA-N
MW375.43 g/mol
LogP1.27
Rot. Bonds4

About (3aR,5R,6R,6aR)-5-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2,2-dimethyl-6-phenyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6R,6aR)-5-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2,2-dimethyl-6-phenyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol (PubChem CID 57337595) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is (3aR,5R,6R,6aR)-5-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2,2-dimethyl-6-phenyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6R,6aR)-5-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2,2-dimethyl-6-phenyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
PubChem CID57337595
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name(3aR,5R,6R,6aR)-5-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2,2-dimethyl-6-phenyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H](Cn3cc(C(C)(C)O)nn3)[C@](O)(c3ccccc3)[C@H]2O1
InChIInChI=1S/C19H25N3O5/c1-17(2,23)13-10-22(21-20-13)11-14-19(24,12-8-6-5-7-9-12)15-16(25-14)27-18(3,4)26-15/h5-10,14-16,23-24H,11H2,1-4H3/t14-,15+,16-,19-/m1/s1
InChIKeyMWUDGNAUCCQESC-YYAJDYIMSA-N
XLogP1.27
TPSA98.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3aR,5R,6R,6aR)-5-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2,2-dimethyl-6-phenyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,6aR)-5-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2,2-dimethyl-6-phenyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6R,6aR)-5-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2,2-dimethyl-6-phenyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol (CID 57337595) is (3aR,5R,6R,6aR)-5-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2,2-dimethyl-6-phenyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6R,6aR)-5-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2,2-dimethyl-6-phenyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6R,6aR)-5-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2,2-dimethyl-6-phenyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol is CC1(C)O[C@H]2O[C@H](Cn3cc(C(C)(C)O)nn3)[C@](O)(c3ccccc3)[C@H]2O1.
What is the InChIKey of (3aR,5R,6R,6aR)-5-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2,2-dimethyl-6-phenyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The InChIKey is MWUDGNAUCCQESC-YYAJDYIMSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-17(2,23)13-10-22(21-20-13)11-14-19(24,12-8-6-5-7-9-12)15-16(25-14)27-18(3,4)26-15/h5-10,14-16,23-24H,11H2,1-4H3/t14-,15+,16-,19-/m1/s1.
What are the key properties of (3aR,5R,6R,6aR)-5-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2,2-dimethyl-6-phenyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6R,6aR)-5-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2,2-dimethyl-6-phenyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol has a molecular weight of 375.43 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,6aR)-5-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2,2-dimethyl-6-phenyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 57337595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).