methyl 3-[(3aR,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-5-methylbenzoate

C27H31FO7 — CID 155934404

IUPACmethyl 3-[(3aR,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(-c2ccc(F)cc2)c([C@H]2O[C@H](C3COC(C)(C)O3)[C@@H]3OC(C)(C)O[C@@H]32)c1
InChIInChI=1S/C27H31FO7/c1-14-11-16(25(29)30-6)12-18(20(14)15-7-9-17(28)10-8-15)21-23-24(35-27(4,5)34-23)22(32-21)19-13-31-26(2,3)33-19/h7-12,19,21-24H,13H2,1-6H3/t19?,21-,22-,23-,24+/m1/s1
InChIKeyJVKHZVABWUBCBK-QCYVTQJRSA-N
MW486.54 g/mol
LogP4.70
Rot. Bonds4

About methyl 3-[(3aR,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-5-methylbenzoate

methyl 3-[(3aR,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-5-methylbenzoate (PubChem CID 155934404) has the molecular formula C27H31FO7 and a molecular weight of 486.54 g/mol. Its IUPAC name is methyl 3-[(3aR,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3aR,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-5-methylbenzoate
PubChem CID155934404
Molecular FormulaC27H31FO7
Molecular Weight486.54 g/mol
Exact Mass486.21
IUPAC Namemethyl 3-[(3aR,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(-c2ccc(F)cc2)c([C@H]2O[C@H](C3COC(C)(C)O3)[C@@H]3OC(C)(C)O[C@@H]32)c1
InChIInChI=1S/C27H31FO7/c1-14-11-16(25(29)30-6)12-18(20(14)15-7-9-17(28)10-8-15)21-23-24(35-27(4,5)34-23)22(32-21)19-13-31-26(2,3)33-19/h7-12,19,21-24H,13H2,1-6H3/t19?,21-,22-,23-,24+/m1/s1
InChIKeyJVKHZVABWUBCBK-QCYVTQJRSA-N
XLogP4.70
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(3aR,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-5-methylbenzoate with MolForge

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Related Compounds

methyl (2R,4R,5R,9R)-7,7-dimethyl-3,6,8-trioxatetracyclo[8.4.0.02,4.05,9]tetradeca-1(10),11,13-triene-12-carboxylate
CID 101360645
[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 570543
2-[(3aR,4S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole
CID 10244821
N-[(3aR,5S,6R,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-(4-fluorophenyl)propanamide
CID 69123361
N-[(3aR,5S,6R,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-(2,4-difluorophenyl)acetamide
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[(1R,2S,7R,8S)-8-methoxy-4,4,7,13,13-pentamethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 71169359
[(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
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methyl (4S,5S)-5-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
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methyl (4R,5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 156595132
N-[(3aR,5S,6R,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-(3,4-difluorophenyl)acetamide
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(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(9H-fluoren-9-yloxy)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 11247285
(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 11436871

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aR,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-5-methylbenzoate?
The IUPAC name of methyl 3-[(3aR,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-5-methylbenzoate (CID 155934404) is methyl 3-[(3aR,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-5-methylbenzoate.
What is the SMILES notation for methyl 3-[(3aR,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-5-methylbenzoate?
The canonical SMILES for methyl 3-[(3aR,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-5-methylbenzoate is COC(=O)c1cc(C)c(-c2ccc(F)cc2)c([C@H]2O[C@H](C3COC(C)(C)O3)[C@@H]3OC(C)(C)O[C@@H]32)c1.
What is the InChIKey of methyl 3-[(3aR,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-5-methylbenzoate?
The InChIKey is JVKHZVABWUBCBK-QCYVTQJRSA-N. The full InChI is InChI=1S/C27H31FO7/c1-14-11-16(25(29)30-6)12-18(20(14)15-7-9-17(28)10-8-15)21-23-24(35-27(4,5)34-23)22(32-21)19-13-31-26(2,3)33-19/h7-12,19,21-24H,13H2,1-6H3/t19?,21-,22-,23-,24+/m1/s1.
What are the key properties of methyl 3-[(3aR,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-5-methylbenzoate?
methyl 3-[(3aR,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-5-methylbenzoate has a molecular weight of 486.54 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3aR,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluorophenyl)-5-methylbenzoate is sourced from PubChem (CID 155934404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).