(3aR,5R,6S,6aR)-5-(fluoromethyl)-6-methoxy-5-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole

C11H19FO5 — CID 170150469

IUPAC(3aR,5R,6S,6aR)-5-(fluoromethyl)-6-methoxy-5-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
SMILESCOC[C@@]1(CF)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OC
InChIInChI=1S/C11H19FO5/c1-10(2)15-7-8(14-4)11(5-12,6-13-3)17-9(7)16-10/h7-9H,5-6H2,1-4H3/t7-,8+,9+,11-/m1/s1
InChIKeyJLYDXVADTRGYBK-UYAYMFIHSA-N
MW250.27 g/mol
LogP0.86
Rot. Bonds4

About (3aR,5R,6S,6aR)-5-(fluoromethyl)-6-methoxy-5-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole

(3aR,5R,6S,6aR)-5-(fluoromethyl)-6-methoxy-5-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole (PubChem CID 170150469) has the molecular formula C11H19FO5 and a molecular weight of 250.27 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-(fluoromethyl)-6-methoxy-5-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-(fluoromethyl)-6-methoxy-5-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
PubChem CID170150469
Molecular FormulaC11H19FO5
Molecular Weight250.27 g/mol
Exact Mass250.12
IUPAC Name(3aR,5R,6S,6aR)-5-(fluoromethyl)-6-methoxy-5-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
SMILESCOC[C@@]1(CF)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OC
InChIInChI=1S/C11H19FO5/c1-10(2)15-7-8(14-4)11(5-12,6-13-3)17-9(7)16-10/h7-9H,5-6H2,1-4H3/t7-,8+,9+,11-/m1/s1
InChIKeyJLYDXVADTRGYBK-UYAYMFIHSA-N
XLogP0.86
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6S,6aR)-5-(fluoromethyl)-6-methoxy-5-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole with MolForge

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Related Compounds

(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-5-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 122453429
[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 70790141
[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(2-methylprop-2-enyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 59483252
[(3aR,5R,6S,6aR)-2,2,5-trimethyl-6-phosphanyloxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxyphosphane
CID 166789825
[(3aR,5R,6S,6aR)-6-methoxy-5-[(1S)-1-methoxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;methanesulfonyl chloride
CID 91316294
[(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-propanoyloxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl propanoate
CID 102325485
[(1R)-1-[(3aR,5R,6S,6aR)-5-[(1R)-1-hydroxyethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl] methanesulfonate
CID 59169501
[(3aR,5R,6R,6aR)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 102325486
[(3aS,6aS)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 140862742
[5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 22177544
(3aR,5R,6R)-5-ethyl-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 71190309
[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 70895394

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-(fluoromethyl)-6-methoxy-5-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-5-(fluoromethyl)-6-methoxy-5-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole (CID 170150469) is (3aR,5R,6S,6aR)-5-(fluoromethyl)-6-methoxy-5-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-(fluoromethyl)-6-methoxy-5-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-5-(fluoromethyl)-6-methoxy-5-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole is COC[C@@]1(CF)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OC.
What is the InChIKey of (3aR,5R,6S,6aR)-5-(fluoromethyl)-6-methoxy-5-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
The InChIKey is JLYDXVADTRGYBK-UYAYMFIHSA-N. The full InChI is InChI=1S/C11H19FO5/c1-10(2)15-7-8(14-4)11(5-12,6-13-3)17-9(7)16-10/h7-9H,5-6H2,1-4H3/t7-,8+,9+,11-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-(fluoromethyl)-6-methoxy-5-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-5-(fluoromethyl)-6-methoxy-5-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole has a molecular weight of 250.27 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-(fluoromethyl)-6-methoxy-5-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole is sourced from PubChem (CID 170150469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).