[(E)-2-fluoro-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate

C21H29FO5 — CID 71273318

IUPAC[(E)-2-fluoro-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate
SMILESCC(C)C/C=C(/F)C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CCO
InChIInChI=1S/C21H29FO5/c1-14(2)10-11-16(22)18(25-20(24)15-8-6-5-7-9-15)19-17(12-13-23)26-21(3,4)27-19/h5-9,11,14,17-19,23H,10,12-13H2,1-4H3/b16-11+/t17-,18?,19-/m0/s1
InChIKeyAHBMVQRMJPSOTJ-YLEOSINDSA-N
MW380.46 g/mol
LogP4.01
Rot. Bonds8

About [(E)-2-fluoro-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate

[(E)-2-fluoro-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate (PubChem CID 71273318) has the molecular formula C21H29FO5 and a molecular weight of 380.46 g/mol. Its IUPAC name is [(E)-2-fluoro-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate.

Molecular Properties

Compound Name[(E)-2-fluoro-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate
PubChem CID71273318
Molecular FormulaC21H29FO5
Molecular Weight380.46 g/mol
Exact Mass380.20
IUPAC Name[(E)-2-fluoro-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate
SMILESCC(C)C/C=C(/F)C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CCO
InChIInChI=1S/C21H29FO5/c1-14(2)10-11-16(22)18(25-20(24)15-8-6-5-7-9-15)19-17(12-13-23)26-21(3,4)27-19/h5-9,11,14,17-19,23H,10,12-13H2,1-4H3/b16-11+/t17-,18?,19-/m0/s1
InChIKeyAHBMVQRMJPSOTJ-YLEOSINDSA-N
XLogP4.01
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

[(E)-2-fluoro-1-[5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate
CID 58304717
[(E)-2-fluoro-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate
CID 89416736
[(Z)-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate
CID 58304829
[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate
CID 90946570
[(4R,5S)-5-hydroxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate
CID 91513318
[(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate
CID 14504024
2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluoro-5-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
CID 158917652
[1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] benzoate
CID 91502233
[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
CID 99684130
[(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate
CID 91491485
2-[(E)-3-[(4S)-5-[(E)-1-benzoyloxy-2-fluoro-5-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S)-5-[(E)-1-benzoyloxy-2-fluoro-5-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
CID 159313796
[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate;[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate
CID 162131182

Frequently Asked Questions

What is the IUPAC name of [(E)-2-fluoro-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate?
The IUPAC name of [(E)-2-fluoro-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate (CID 71273318) is [(E)-2-fluoro-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate.
What is the SMILES notation for [(E)-2-fluoro-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate?
The canonical SMILES for [(E)-2-fluoro-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate is CC(C)C/C=C(/F)C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CCO.
What is the InChIKey of [(E)-2-fluoro-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate?
The InChIKey is AHBMVQRMJPSOTJ-YLEOSINDSA-N. The full InChI is InChI=1S/C21H29FO5/c1-14(2)10-11-16(22)18(25-20(24)15-8-6-5-7-9-15)19-17(12-13-23)26-21(3,4)27-19/h5-9,11,14,17-19,23H,10,12-13H2,1-4H3/b16-11+/t17-,18?,19-/m0/s1.
What are the key properties of [(E)-2-fluoro-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate?
[(E)-2-fluoro-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate has a molecular weight of 380.46 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-fluoro-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate is sourced from PubChem (CID 71273318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).