(3S,3aR,6R,6aR)-6-[(3,4-dichlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C13H14Cl2O4 — CID 22808604

IUPAC(3S,3aR,6R,6aR)-6-[(3,4-dichlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2O4/c14-8-2-1-7(3-9(8)15)4-17-11-6-19-12-10(16)5-18-13(11)12/h1-3,10-13,16H,4-6H2/t10-,11+,12+,13+/m0/s1
InChIKeyINCVUXJVQRHMDA-UMSGYPCISA-N
MW305.16 g/mol
LogP2.04
Rot. Bonds3

About (3S,3aR,6R,6aR)-6-[(3,4-dichlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3S,3aR,6R,6aR)-6-[(3,4-dichlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 22808604) has the molecular formula C13H14Cl2O4 and a molecular weight of 305.16 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-6-[(3,4-dichlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-6-[(3,4-dichlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID22808604
Molecular FormulaC13H14Cl2O4
Molecular Weight305.16 g/mol
Exact Mass304.03
IUPAC Name(3S,3aR,6R,6aR)-6-[(3,4-dichlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2O4/c14-8-2-1-7(3-9(8)15)4-17-11-6-19-12-10(16)5-18-13(11)12/h1-3,10-13,16H,4-6H2/t10-,11+,12+,13+/m0/s1
InChIKeyINCVUXJVQRHMDA-UMSGYPCISA-N
XLogP2.04
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3aR,6R,6aR)-6-[(3,4-dichlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-6-[(3,4-dichlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The IUPAC name of (3S,3aR,6R,6aR)-6-[(3,4-dichlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 22808604) is (3S,3aR,6R,6aR)-6-[(3,4-dichlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.
What is the SMILES notation for (3S,3aR,6R,6aR)-6-[(3,4-dichlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The canonical SMILES for (3S,3aR,6R,6aR)-6-[(3,4-dichlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S,3aR,6R,6aR)-6-[(3,4-dichlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is INCVUXJVQRHMDA-UMSGYPCISA-N. The full InChI is InChI=1S/C13H14Cl2O4/c14-8-2-1-7(3-9(8)15)4-17-11-6-19-12-10(16)5-18-13(11)12/h1-3,10-13,16H,4-6H2/t10-,11+,12+,13+/m0/s1.
What are the key properties of (3S,3aR,6R,6aR)-6-[(3,4-dichlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
(3S,3aR,6R,6aR)-6-[(3,4-dichlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 305.16 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-6-[(3,4-dichlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 22808604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).