(1S)-1-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-fluoroethanol

C17H23FO6 — CID 71818907

IUPAC(1S)-1-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-fluoroethanol
SMILESCOc1ccc(CO[C@H]2O[C@H]([C@H](O)CF)[C@@H]3OC(C)(C)O[C@H]23)cc1
InChIInChI=1S/C17H23FO6/c1-17(2)23-14-13(12(19)8-18)22-16(15(14)24-17)21-9-10-4-6-11(20-3)7-5-10/h4-7,12-16,19H,8-9H2,1-3H3/t12-,13-,14+,15+,16+/m1/s1
InChIKeyGRQWMHMYWOQMFV-OWYFMNJBSA-N
MW342.36 g/mol
LogP1.79
Rot. Bonds6

About (1S)-1-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-fluoroethanol

(1S)-1-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-fluoroethanol (PubChem CID 71818907) has the molecular formula C17H23FO6 and a molecular weight of 342.36 g/mol. Its IUPAC name is (1S)-1-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-fluoroethanol.

Molecular Properties

Compound Name(1S)-1-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-fluoroethanol
PubChem CID71818907
Molecular FormulaC17H23FO6
Molecular Weight342.36 g/mol
Exact Mass342.15
IUPAC Name(1S)-1-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-fluoroethanol
SMILESCOc1ccc(CO[C@H]2O[C@H]([C@H](O)CF)[C@@H]3OC(C)(C)O[C@H]23)cc1
InChIInChI=1S/C17H23FO6/c1-17(2)23-14-13(12(19)8-18)22-16(15(14)24-17)21-9-10-4-6-11(20-3)7-5-10/h4-7,12-16,19H,8-9H2,1-3H3/t12-,13-,14+,15+,16+/m1/s1
InChIKeyGRQWMHMYWOQMFV-OWYFMNJBSA-N
XLogP1.79
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-fluoroethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-fluoroethanol?
The IUPAC name of (1S)-1-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-fluoroethanol (CID 71818907) is (1S)-1-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-fluoroethanol.
What is the SMILES notation for (1S)-1-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-fluoroethanol?
The canonical SMILES for (1S)-1-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-fluoroethanol is COc1ccc(CO[C@H]2O[C@H]([C@H](O)CF)[C@@H]3OC(C)(C)O[C@H]23)cc1.
What is the InChIKey of (1S)-1-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-fluoroethanol?
The InChIKey is GRQWMHMYWOQMFV-OWYFMNJBSA-N. The full InChI is InChI=1S/C17H23FO6/c1-17(2)23-14-13(12(19)8-18)22-16(15(14)24-17)21-9-10-4-6-11(20-3)7-5-10/h4-7,12-16,19H,8-9H2,1-3H3/t12-,13-,14+,15+,16+/m1/s1.
What are the key properties of (1S)-1-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-fluoroethanol?
(1S)-1-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-fluoroethanol has a molecular weight of 342.36 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-fluoroethanol is sourced from PubChem (CID 71818907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).