(3S,3aR,6aR)-6-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C12H14ClNO4 — CID 126652265

IUPAC(3S,3aR,6aR)-6-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESNc1ccc(OC2CO[C@H]3[C@@H]2OC[C@@H]3O)c(Cl)c1
InChIInChI=1S/C12H14ClNO4/c13-7-3-6(14)1-2-9(7)18-10-5-17-11-8(15)4-16-12(10)11/h1-3,8,10-12,15H,4-5,14H2/t8-,10?,11+,12+/m0/s1
InChIKeyPKQNUKGDOCYYHM-MKGKNJBMSA-N
MW271.70 g/mol
LogP0.83
Rot. Bonds2

About (3S,3aR,6aR)-6-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3S,3aR,6aR)-6-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 126652265) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is (3S,3aR,6aR)-6-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3S,3aR,6aR)-6-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID126652265
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name(3S,3aR,6aR)-6-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESNc1ccc(OC2CO[C@H]3[C@@H]2OC[C@@H]3O)c(Cl)c1
InChIInChI=1S/C12H14ClNO4/c13-7-3-6(14)1-2-9(7)18-10-5-17-11-8(15)4-16-12(10)11/h1-3,8,10-12,15H,4-5,14H2/t8-,10?,11+,12+/m0/s1
InChIKeyPKQNUKGDOCYYHM-MKGKNJBMSA-N
XLogP0.83
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-6-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The IUPAC name of (3S,3aR,6aR)-6-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 126652265) is (3S,3aR,6aR)-6-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.
What is the SMILES notation for (3S,3aR,6aR)-6-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The canonical SMILES for (3S,3aR,6aR)-6-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is Nc1ccc(OC2CO[C@H]3[C@@H]2OC[C@@H]3O)c(Cl)c1.
What is the InChIKey of (3S,3aR,6aR)-6-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is PKQNUKGDOCYYHM-MKGKNJBMSA-N. The full InChI is InChI=1S/C12H14ClNO4/c13-7-3-6(14)1-2-9(7)18-10-5-17-11-8(15)4-16-12(10)11/h1-3,8,10-12,15H,4-5,14H2/t8-,10?,11+,12+/m0/s1.
What are the key properties of (3S,3aR,6aR)-6-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
(3S,3aR,6aR)-6-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 271.70 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-6-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 126652265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).