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

C19H24ClN3O4 — CID 102456650

IUPAC(3aS,5R,6R,6aR)-5-[[4-(3-chloropropyl)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(CCCCl)nn3)[C@](O)(c3ccccc3)[C@H]2O1
InChIInChI=1S/C19H24ClN3O4/c1-18(2)26-16-17(27-18)25-15(19(16,24)13-7-4-3-5-8-13)12-23-11-14(21-22-23)9-6-10-20/h3-5,7-8,11,15-17,24H,6,9-10,12H2,1-2H3/t15-,16+,17+,19-/m1/s1
InChIKeyFIZHIFKVRPJTQX-VUHPKUFZSA-N
MW393.87 g/mol
LogP2.21
Rot. Bonds6

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

(3aS,5R,6R,6aR)-5-[[4-(3-chloropropyl)triazol-1-yl]methyl]-2,2-dimethyl-6-phenyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol (PubChem CID 102456650) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is (3aS,5R,6R,6aR)-5-[[4-(3-chloropropyl)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(3aS,5R,6R,6aR)-5-[[4-(3-chloropropyl)triazol-1-yl]methyl]-2,2-dimethyl-6-phenyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
PubChem CID102456650
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Name(3aS,5R,6R,6aR)-5-[[4-(3-chloropropyl)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(CCCCl)nn3)[C@](O)(c3ccccc3)[C@H]2O1
InChIInChI=1S/C19H24ClN3O4/c1-18(2)26-16-17(27-18)25-15(19(16,24)13-7-4-3-5-8-13)12-23-11-14(21-22-23)9-6-10-20/h3-5,7-8,11,15-17,24H,6,9-10,12H2,1-2H3/t15-,16+,17+,19-/m1/s1
InChIKeyFIZHIFKVRPJTQX-VUHPKUFZSA-N
XLogP2.21
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,5R,6R,6aR)-5-[[4-(3-chloropropyl)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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Related Compounds

(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
4-(3-chloropropyl)-1-(4-phenylbutyl)triazole
CID 114334578
2-[[4-(3-chloropropyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
CID 122233773
1-[2-[4-(3-chloropropyl)triazol-1-yl]ethyl]pyridin-2-one
CID 113374629
N,N,N'-tris(pyridin-2-ylmethyl)-N'-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]ethane-1,2-diamine
CID 134275016
1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-benzyltriazole
CID 24879356
1-benzyl-4-pentyltriazole
CID 71590860
4-(2-chloroethyl)-1-(2-phenylethyl)triazole
CID 62401597
4-(3-chloropropyl)-1-[(3,4-difluorophenyl)methyl]triazole
CID 113374613
4-(3-chloropropyl)-1-[3-(2-methoxyethoxy)propyl]triazole
CID 103412253
1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indole-2,3-dione
CID 139050538
(2R,3R,4S,5R)-2-[4-(3-chloropropyl)triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 25098765

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,6aR)-5-[[4-(3-chloropropyl)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 (3aS,5R,6R,6aR)-5-[[4-(3-chloropropyl)triazol-1-yl]methyl]-2,2-dimethyl-6-phenyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol (CID 102456650) is (3aS,5R,6R,6aR)-5-[[4-(3-chloropropyl)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 (3aS,5R,6R,6aR)-5-[[4-(3-chloropropyl)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 (3aS,5R,6R,6aR)-5-[[4-(3-chloropropyl)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(CCCCl)nn3)[C@](O)(c3ccccc3)[C@H]2O1.
What is the InChIKey of (3aS,5R,6R,6aR)-5-[[4-(3-chloropropyl)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 FIZHIFKVRPJTQX-VUHPKUFZSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c1-18(2)26-16-17(27-18)25-15(19(16,24)13-7-4-3-5-8-13)12-23-11-14(21-22-23)9-6-10-20/h3-5,7-8,11,15-17,24H,6,9-10,12H2,1-2H3/t15-,16+,17+,19-/m1/s1.
What are the key properties of (3aS,5R,6R,6aR)-5-[[4-(3-chloropropyl)triazol-1-yl]methyl]-2,2-dimethyl-6-phenyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
(3aS,5R,6R,6aR)-5-[[4-(3-chloropropyl)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 393.87 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,6aR)-5-[[4-(3-chloropropyl)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 102456650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).