1-[(3S,3aR,6S,6aR)-3-azido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(cyclohexylmethyl)triazole

C15H22N6O2 — CID 86700958

IUPAC1-[(3S,3aR,6S,6aR)-3-azido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(cyclohexylmethyl)triazole
SMILES[N-]=[N+]=N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(CC2CCCCC2)nn1
InChIInChI=1S/C15H22N6O2/c16-19-18-12-8-22-15-13(9-23-14(12)15)21-7-11(17-20-21)6-10-4-2-1-3-5-10/h7,10,12-15H,1-6,8-9H2/t12-,13-,14+,15+/m0/s1
InChIKeyVCRPPXDZHZUNIX-BYNSBNAKSA-N
MW318.38 g/mol
LogP2.42
Rot. Bonds4

About 1-[(3S,3aR,6S,6aR)-3-azido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(cyclohexylmethyl)triazole

1-[(3S,3aR,6S,6aR)-3-azido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(cyclohexylmethyl)triazole (PubChem CID 86700958) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-[(3S,3aR,6S,6aR)-3-azido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(cyclohexylmethyl)triazole.

Molecular Properties

Compound Name1-[(3S,3aR,6S,6aR)-3-azido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(cyclohexylmethyl)triazole
PubChem CID86700958
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name1-[(3S,3aR,6S,6aR)-3-azido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(cyclohexylmethyl)triazole
SMILES[N-]=[N+]=N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(CC2CCCCC2)nn1
InChIInChI=1S/C15H22N6O2/c16-19-18-12-8-22-15-13(9-23-14(12)15)21-7-11(17-20-21)6-10-4-2-1-3-5-10/h7,10,12-15H,1-6,8-9H2/t12-,13-,14+,15+/m0/s1
InChIKeyVCRPPXDZHZUNIX-BYNSBNAKSA-N
XLogP2.42
TPSA97.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,6S,6aR)-3-azido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(cyclohexylmethyl)triazole?
The IUPAC name of 1-[(3S,3aR,6S,6aR)-3-azido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(cyclohexylmethyl)triazole (CID 86700958) is 1-[(3S,3aR,6S,6aR)-3-azido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(cyclohexylmethyl)triazole.
What is the SMILES notation for 1-[(3S,3aR,6S,6aR)-3-azido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(cyclohexylmethyl)triazole?
The canonical SMILES for 1-[(3S,3aR,6S,6aR)-3-azido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(cyclohexylmethyl)triazole is [N-]=[N+]=N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(CC2CCCCC2)nn1.
What is the InChIKey of 1-[(3S,3aR,6S,6aR)-3-azido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(cyclohexylmethyl)triazole?
The InChIKey is VCRPPXDZHZUNIX-BYNSBNAKSA-N. The full InChI is InChI=1S/C15H22N6O2/c16-19-18-12-8-22-15-13(9-23-14(12)15)21-7-11(17-20-21)6-10-4-2-1-3-5-10/h7,10,12-15H,1-6,8-9H2/t12-,13-,14+,15+/m0/s1.
What are the key properties of 1-[(3S,3aR,6S,6aR)-3-azido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(cyclohexylmethyl)triazole?
1-[(3S,3aR,6S,6aR)-3-azido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(cyclohexylmethyl)triazole has a molecular weight of 318.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,6S,6aR)-3-azido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(cyclohexylmethyl)triazole is sourced from PubChem (CID 86700958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).