(3aR,5S,6S,6aR)-5-[(S)-(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C14H17FO5 — CID 102034504

IUPAC(3aR,5S,6S,6aR)-5-[(S)-(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@@H]([C@@H](O)c3ccc(F)cc3)[C@H](O)[C@H]2O1
InChIInChI=1S/C14H17FO5/c1-14(2)19-12-10(17)11(18-13(12)20-14)9(16)7-3-5-8(15)6-4-7/h3-6,9-13,16-17H,1-2H3/t9-,10-,11-,12+,13+/m0/s1
InChIKeyKFILKCTXGWFTIX-JZRPKSSGSA-N
MW284.28 g/mol
LogP1.10
Rot. Bonds2

About (3aR,5S,6S,6aR)-5-[(S)-(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5S,6S,6aR)-5-[(S)-(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 102034504) has the molecular formula C14H17FO5 and a molecular weight of 284.28 g/mol. Its IUPAC name is (3aR,5S,6S,6aR)-5-[(S)-(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5S,6S,6aR)-5-[(S)-(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID102034504
Molecular FormulaC14H17FO5
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name(3aR,5S,6S,6aR)-5-[(S)-(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@@H]([C@@H](O)c3ccc(F)cc3)[C@H](O)[C@H]2O1
InChIInChI=1S/C14H17FO5/c1-14(2)19-12-10(17)11(18-13(12)20-14)9(16)7-3-5-8(15)6-4-7/h3-6,9-13,16-17H,1-2H3/t9-,10-,11-,12+,13+/m0/s1
InChIKeyKFILKCTXGWFTIX-JZRPKSSGSA-N
XLogP1.10
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,5S,6S,6aR)-5-[(S)-(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,6aR)-5-[(S)-(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5S,6S,6aR)-5-[(S)-(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 102034504) is (3aR,5S,6S,6aR)-5-[(S)-(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5S,6S,6aR)-5-[(S)-(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5S,6S,6aR)-5-[(S)-(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CC1(C)O[C@H]2O[C@@H]([C@@H](O)c3ccc(F)cc3)[C@H](O)[C@H]2O1.
What is the InChIKey of (3aR,5S,6S,6aR)-5-[(S)-(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is KFILKCTXGWFTIX-JZRPKSSGSA-N. The full InChI is InChI=1S/C14H17FO5/c1-14(2)19-12-10(17)11(18-13(12)20-14)9(16)7-3-5-8(15)6-4-7/h3-6,9-13,16-17H,1-2H3/t9-,10-,11-,12+,13+/m0/s1.
What are the key properties of (3aR,5S,6S,6aR)-5-[(S)-(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5S,6S,6aR)-5-[(S)-(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 284.28 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,6aR)-5-[(S)-(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 102034504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).