(3aR,5S,6S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[(E)-2-(4-fluorophenyl)ethenoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C31H33FO6 — CID 135062077

IUPAC(3aR,5S,6S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[(E)-2-(4-fluorophenyl)ethenoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC1(C)O[C@H]2O[C@@H]([C@@H](COCc3ccccc3)OCc3ccccc3)[C@H](O/C=C/c3ccc(F)cc3)[C@H]2O1
InChIInChI=1S/C31H33FO6/c1-31(2)37-29-28(34-18-17-22-13-15-25(32)16-14-22)27(36-30(29)38-31)26(35-20-24-11-7-4-8-12-24)21-33-19-23-9-5-3-6-10-23/h3-18,26-30H,19-21H2,1-2H3/b18-17+/t26-,27+,28+,29-,30-/m1/s1
InChIKeyOAWYWLFJBULUCP-IVLHAGNWSA-N
MW520.60 g/mol
LogP5.86
Rot. Bonds11

About (3aR,5S,6S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[(E)-2-(4-fluorophenyl)ethenoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5S,6S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[(E)-2-(4-fluorophenyl)ethenoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 135062077) has the molecular formula C31H33FO6 and a molecular weight of 520.60 g/mol. Its IUPAC name is (3aR,5S,6S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[(E)-2-(4-fluorophenyl)ethenoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5S,6S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[(E)-2-(4-fluorophenyl)ethenoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID135062077
Molecular FormulaC31H33FO6
Molecular Weight520.60 g/mol
Exact Mass520.23
IUPAC Name(3aR,5S,6S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[(E)-2-(4-fluorophenyl)ethenoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC1(C)O[C@H]2O[C@@H]([C@@H](COCc3ccccc3)OCc3ccccc3)[C@H](O/C=C/c3ccc(F)cc3)[C@H]2O1
InChIInChI=1S/C31H33FO6/c1-31(2)37-29-28(34-18-17-22-13-15-25(32)16-14-22)27(36-30(29)38-31)26(35-20-24-11-7-4-8-12-24)21-33-19-23-9-5-3-6-10-23/h3-18,26-30H,19-21H2,1-2H3/b18-17+/t26-,27+,28+,29-,30-/m1/s1
InChIKeyOAWYWLFJBULUCP-IVLHAGNWSA-N
XLogP5.86
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (3aR,5S,6S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[(E)-2-(4-fluorophenyl)ethenoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[(E)-2-(4-fluorophenyl)ethenoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5S,6S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[(E)-2-(4-fluorophenyl)ethenoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 135062077) is (3aR,5S,6S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[(E)-2-(4-fluorophenyl)ethenoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5S,6S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[(E)-2-(4-fluorophenyl)ethenoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5S,6S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[(E)-2-(4-fluorophenyl)ethenoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CC1(C)O[C@H]2O[C@@H]([C@@H](COCc3ccccc3)OCc3ccccc3)[C@H](O/C=C/c3ccc(F)cc3)[C@H]2O1.
What is the InChIKey of (3aR,5S,6S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[(E)-2-(4-fluorophenyl)ethenoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is OAWYWLFJBULUCP-IVLHAGNWSA-N. The full InChI is InChI=1S/C31H33FO6/c1-31(2)37-29-28(34-18-17-22-13-15-25(32)16-14-22)27(36-30(29)38-31)26(35-20-24-11-7-4-8-12-24)21-33-19-23-9-5-3-6-10-23/h3-18,26-30H,19-21H2,1-2H3/b18-17+/t26-,27+,28+,29-,30-/m1/s1.
What are the key properties of (3aR,5S,6S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[(E)-2-(4-fluorophenyl)ethenoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5S,6S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[(E)-2-(4-fluorophenyl)ethenoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 520.60 g/mol, XLogP of 5.86, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[(E)-2-(4-fluorophenyl)ethenoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 135062077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).