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

C11H17N3O4 — CID 11886659

IUPAC1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(methoxymethyl)triazole
SMILESCOCc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC)nn1
InChIInChI=1S/C11H17N3O4/c1-15-4-7-3-14(13-12-7)8-5-17-11-9(16-2)6-18-10(8)11/h3,8-11H,4-6H2,1-2H3/t8-,9+,10+,11+/m0/s1
InChIKeyLRQQTYRZLJQXPZ-LNFKQOIKSA-N
MW255.27 g/mol
LogP-0.22
Rot. Bonds4

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

1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(methoxymethyl)triazole (PubChem CID 11886659) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(methoxymethyl)triazole.

Molecular Properties

Compound Name1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(methoxymethyl)triazole
PubChem CID11886659
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(methoxymethyl)triazole
SMILESCOCc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC)nn1
InChIInChI=1S/C11H17N3O4/c1-15-4-7-3-14(13-12-7)8-5-17-11-9(16-2)6-18-10(8)11/h3,8-11H,4-6H2,1-2H3/t8-,9+,10+,11+/m0/s1
InChIKeyLRQQTYRZLJQXPZ-LNFKQOIKSA-N
XLogP-0.22
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(methoxymethyl)triazole?
The IUPAC name of 1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(methoxymethyl)triazole (CID 11886659) is 1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(methoxymethyl)triazole.
What is the SMILES notation for 1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(methoxymethyl)triazole?
The canonical SMILES for 1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(methoxymethyl)triazole is COCc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC)nn1.
What is the InChIKey of 1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(methoxymethyl)triazole?
The InChIKey is LRQQTYRZLJQXPZ-LNFKQOIKSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-15-4-7-3-14(13-12-7)8-5-17-11-9(16-2)6-18-10(8)11/h3,8-11H,4-6H2,1-2H3/t8-,9+,10+,11+/m0/s1.
What are the key properties of 1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(methoxymethyl)triazole?
1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(methoxymethyl)triazole has a molecular weight of 255.27 g/mol, XLogP of -0.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(methoxymethyl)triazole is sourced from PubChem (CID 11886659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).