(3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluorophenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C23H33FO6 — CID 22825395

IUPAC(3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluorophenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCC1(CC)O[C@H]2O[C@H]([C@H]3COC(CC)(CC)O3)[C@H](OCc3ccccc3F)[C@H]2O1
InChIInChI=1S/C23H33FO6/c1-5-22(6-2)26-14-17(28-22)18-19(25-13-15-11-9-10-12-16(15)24)20-21(27-18)30-23(7-3,8-4)29-20/h9-12,17-21H,5-8,13-14H2,1-4H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyPSWRWPJCUIFIFA-YMQHIKHWSA-N
MW424.51 g/mol
LogP4.30
Rot. Bonds8

About (3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluorophenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluorophenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 22825395) has the molecular formula C23H33FO6 and a molecular weight of 424.51 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluorophenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluorophenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID22825395
Molecular FormulaC23H33FO6
Molecular Weight424.51 g/mol
Exact Mass424.23
IUPAC Name(3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluorophenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCC1(CC)O[C@H]2O[C@H]([C@H]3COC(CC)(CC)O3)[C@H](OCc3ccccc3F)[C@H]2O1
InChIInChI=1S/C23H33FO6/c1-5-22(6-2)26-14-17(28-22)18-19(25-13-15-11-9-10-12-16(15)24)20-21(27-18)30-23(7-3,8-4)29-20/h9-12,17-21H,5-8,13-14H2,1-4H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyPSWRWPJCUIFIFA-YMQHIKHWSA-N
XLogP4.30
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluorophenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Related Compounds

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1,4:3,6-Dianhydro-2,5-di-o-benzylhexitol
CID 237326
(3AR,5R,6S,6aR)-6-(benzyloxy)-5-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxole
CID 11013543
3,5,6-Tri-O-benzyl-1,2-O-isopropylidene-alpha-D-glucofuranose
CID 104646
3-O-Benzyl 4-C-(methanesulfonyloxymethyl)-5-O-methanesulfonyl-1,2-O-isopropylidene-A-D-ribofuranose
CID 9869148
(6R)-6-benzyloxy-5-dodecyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 5275369
(6R)-6-benzyloxy-2,2-dimethyl-5-octadecyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 5275370
(3aS,9aS)-2-methyl-2-phenylmethoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 57394794
(3aS,4R,7R,7aS)-7-[(4-fluorophenyl)methoxy]-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 177652512
3,5-O-benzylidene-1,2-O-isopropylideneglucofuranose
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CID 197579

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluorophenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluorophenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 22825395) is (3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluorophenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluorophenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluorophenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CCC1(CC)O[C@H]2O[C@H]([C@H]3COC(CC)(CC)O3)[C@H](OCc3ccccc3F)[C@H]2O1.
What is the InChIKey of (3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluorophenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is PSWRWPJCUIFIFA-YMQHIKHWSA-N. The full InChI is InChI=1S/C23H33FO6/c1-5-22(6-2)26-14-17(28-22)18-19(25-13-15-11-9-10-12-16(15)24)20-21(27-18)30-23(7-3,8-4)29-20/h9-12,17-21H,5-8,13-14H2,1-4H3/t17-,18-,19+,20-,21-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluorophenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluorophenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 424.51 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluorophenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 22825395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).