[(3aS,5S,6R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-6-phenylhexanoate

C24H33FO7 — CID 162418021

IUPAC[(3aS,5S,6R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-6-phenylhexanoate
SMILESCC1(C)OCC([C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OC(=O)CCCC(F)Cc2ccccc2)O1
InChIInChI=1S/C24H33FO7/c1-23(2)27-14-17(30-23)19-20(21-22(29-19)32-24(3,4)31-21)28-18(26)12-8-11-16(25)13-15-9-6-5-7-10-15/h5-7,9-10,16-17,19-22H,8,11-14H2,1-4H3/t16?,17?,19-,20+,21-,22-/m0/s1
InChIKeyZFJKIHFNSUNDGO-WYMYEUOHSA-N
MW452.52 g/mol
LogP3.68
Rot. Bonds8

About [(3aS,5S,6R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-6-phenylhexanoate

[(3aS,5S,6R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-6-phenylhexanoate (PubChem CID 162418021) has the molecular formula C24H33FO7 and a molecular weight of 452.52 g/mol. Its IUPAC name is [(3aS,5S,6R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-6-phenylhexanoate.

Molecular Properties

Compound Name[(3aS,5S,6R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-6-phenylhexanoate
PubChem CID162418021
Molecular FormulaC24H33FO7
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Name[(3aS,5S,6R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-6-phenylhexanoate
SMILESCC1(C)OCC([C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OC(=O)CCCC(F)Cc2ccccc2)O1
InChIInChI=1S/C24H33FO7/c1-23(2)27-14-17(30-23)19-20(21-22(29-19)32-24(3,4)31-21)28-18(26)12-8-11-16(25)13-15-9-6-5-7-10-15/h5-7,9-10,16-17,19-22H,8,11-14H2,1-4H3/t16?,17?,19-,20+,21-,22-/m0/s1
InChIKeyZFJKIHFNSUNDGO-WYMYEUOHSA-N
XLogP3.68
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aS,5S,6R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-6-phenylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-phenylacetate
CID 101174251
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 162941220
[(3aS,5S,6S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 162941219
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 3-methylbutanoate
CID 23259793
7-O-[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-ethenyl heptanedioate
CID 10274162
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-benzyl-2-methyl-3-(trifluoromethyl)but-3-enoate
CID 100930378
[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 163073134
[(3aS,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 25425999
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 3,4,5-tris(phenylmethoxy)benzoate
CID 102310963
4-O-[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-ethenyl butanedioate
CID 10134725
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] carbamate
CID 101174255

Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-6-phenylhexanoate?
The IUPAC name of [(3aS,5S,6R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-6-phenylhexanoate (CID 162418021) is [(3aS,5S,6R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-6-phenylhexanoate.
What is the SMILES notation for [(3aS,5S,6R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-6-phenylhexanoate?
The canonical SMILES for [(3aS,5S,6R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-6-phenylhexanoate is CC1(C)OCC([C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OC(=O)CCCC(F)Cc2ccccc2)O1.
What is the InChIKey of [(3aS,5S,6R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-6-phenylhexanoate?
The InChIKey is ZFJKIHFNSUNDGO-WYMYEUOHSA-N. The full InChI is InChI=1S/C24H33FO7/c1-23(2)27-14-17(30-23)19-20(21-22(29-19)32-24(3,4)31-21)28-18(26)12-8-11-16(25)13-15-9-6-5-7-10-15/h5-7,9-10,16-17,19-22H,8,11-14H2,1-4H3/t16?,17?,19-,20+,21-,22-/m0/s1.
What are the key properties of [(3aS,5S,6R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-6-phenylhexanoate?
[(3aS,5S,6R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-6-phenylhexanoate has a molecular weight of 452.52 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-6-phenylhexanoate is sourced from PubChem (CID 162418021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).