ethyl 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate

C25H29ClO5 — CID 86700976

IUPACethyl 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
SMILESCCOC(=O)C[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H29ClO5/c1-4-28-22(27)15-20-21(29-24-23(20)30-25(2,3)31-24)14-7-16-5-8-17(9-6-16)18-10-12-19(26)13-11-18/h5-6,8-13,20-21,23-24H,4,7,14-15H2,1-3H3/t20-,21-,23-,24-/m1/s1
InChIKeyVXZBESALPMSUDM-LUGTWXOSSA-N
MW444.96 g/mol
LogP5.39
Rot. Bonds7

About ethyl 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate

ethyl 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate (PubChem CID 86700976) has the molecular formula C25H29ClO5 and a molecular weight of 444.96 g/mol. Its IUPAC name is ethyl 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
PubChem CID86700976
Molecular FormulaC25H29ClO5
Molecular Weight444.96 g/mol
Exact Mass444.17
IUPAC Nameethyl 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
SMILESCCOC(=O)C[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H29ClO5/c1-4-28-22(27)15-20-21(29-24-23(20)30-25(2,3)31-24)14-7-16-5-8-17(9-6-16)18-10-12-19(26)13-11-18/h5-6,8-13,20-21,23-24H,4,7,14-15H2,1-3H3/t20-,21-,23-,24-/m1/s1
InChIKeyVXZBESALPMSUDM-LUGTWXOSSA-N
XLogP5.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate with MolForge

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Related Compounds

2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl methanesulfonate;N,N-diethylethanamine
CID 160801102
2-[2-[(3aS,5R,6S,6aS)-5-[2-[4-(3,5-difluorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione
CID 67182644
ethyl 2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylamino]acetate
CID 10712532
ethyl 2-[[4-(4-chlorophenyl)phenyl]methylamino]acetate
CID 23033394
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
ethyl 3-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 101017637
ethyl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoylamino]propanoate
CID 22211098
2-[2-(4-chlorophenyl)ethyl]-3-ethyloxirane
CID 83931190
ethyl 2-[(3aR,4S,6S,6aR)-4-[[[(3aR,4R,6R,6aR)-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyldisulfanyl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 11203658
ethyl 2-[(3aR,4R,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 14258042
ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 134830710
ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(cyclohexylamino)propanoate
CID 66573876

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The IUPAC name of ethyl 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate (CID 86700976) is ethyl 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The canonical SMILES for ethyl 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate is CCOC(=O)C[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CCc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The InChIKey is VXZBESALPMSUDM-LUGTWXOSSA-N. The full InChI is InChI=1S/C25H29ClO5/c1-4-28-22(27)15-20-21(29-24-23(20)30-25(2,3)31-24)14-7-16-5-8-17(9-6-16)18-10-12-19(26)13-11-18/h5-6,8-13,20-21,23-24H,4,7,14-15H2,1-3H3/t20-,21-,23-,24-/m1/s1.
What are the key properties of ethyl 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
ethyl 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate has a molecular weight of 444.96 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 86700976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).