(3S,3aR,6R,6aR)-3-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

C10H15N3O4 — CID 11886652

IUPAC(3S,3aR,6R,6aR)-3-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESCOCc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nn1
InChIInChI=1S/C10H15N3O4/c1-15-3-6-2-13(12-11-6)7-4-16-10-8(14)5-17-9(7)10/h2,7-10,14H,3-5H2,1H3/t7-,8+,9+,10+/m0/s1
InChIKeyDMVXDDHPDNVNRN-SGIHWFKDSA-N
MW241.25 g/mol
LogP-0.88
Rot. Bonds3

About (3S,3aR,6R,6aR)-3-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

(3S,3aR,6R,6aR)-3-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (PubChem CID 11886652) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-3-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-3-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
PubChem CID11886652
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name(3S,3aR,6R,6aR)-3-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESCOCc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nn1
InChIInChI=1S/C10H15N3O4/c1-15-3-6-2-13(12-11-6)7-4-16-10-8(14)5-17-9(7)10/h2,7-10,14H,3-5H2,1H3/t7-,8+,9+,10+/m0/s1
InChIKeyDMVXDDHPDNVNRN-SGIHWFKDSA-N
XLogP-0.88
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,3aR,6R,6aR)-3-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol with MolForge

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Related Compounds

1-beta-D-glucopyranosyl-4-(hydroxymethyl)-1H-1,2,3-triazole
CID 44620947
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)triazol-1-yl]oxane-3,4,5-triol
CID 46885978
4-(Hydroxymethyl)-1-(Alpha-D-Mannopyranosyl)-1h-1,2,3-Triazole
CID 11529039
(2R,3R,4S,5S,6R)-2-[4-(dodecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122187582
(3aR,5R,6S,6aR)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 11097631
[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methanol
CID 15276803
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[4-(tetradecoxymethyl)triazol-1-yl]oxolane-3,4-diol
CID 25169395
1-I(2)-D-Ribofuranosyl-1H-1,2,3-triazole-4-methanol
CID 44444754
1-(alpha-D-Glucopyranosyl)-4-hydroxymethyl-1,2,3-triazole
CID 46232716
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]oxane-3,4,5-triol
CID 46885422
[(3aR,4R,6R,6aR)-4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 102142004
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(tetradecoxymethyl)triazol-1-yl]oxane-3,4,5-triol
CID 122187119

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-3-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The IUPAC name of (3S,3aR,6R,6aR)-3-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (CID 11886652) is (3S,3aR,6R,6aR)-3-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.
What is the SMILES notation for (3S,3aR,6R,6aR)-3-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The canonical SMILES for (3S,3aR,6R,6aR)-3-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is COCc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nn1.
What is the InChIKey of (3S,3aR,6R,6aR)-3-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The InChIKey is DMVXDDHPDNVNRN-SGIHWFKDSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-15-3-6-2-13(12-11-6)7-4-16-10-8(14)5-17-9(7)10/h2,7-10,14H,3-5H2,1H3/t7-,8+,9+,10+/m0/s1.
What are the key properties of (3S,3aR,6R,6aR)-3-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
(3S,3aR,6R,6aR)-3-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol has a molecular weight of 241.25 g/mol, XLogP of -0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-3-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is sourced from PubChem (CID 11886652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).