(3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-fluorophenyl)-3,4-bis(phenylmethoxy)butan-1-one

C29H31FO5 — CID 101183414

IUPAC(3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-fluorophenyl)-3,4-bis(phenylmethoxy)butan-1-one
SMILESCC1(C)OC[C@H]([C@@H](OCc2ccccc2)[C@@H](CC(=O)c2ccc(F)cc2)OCc2ccccc2)O1
InChIInChI=1S/C29H31FO5/c1-29(2)34-20-27(35-29)28(33-19-22-11-7-4-8-12-22)26(32-18-21-9-5-3-6-10-21)17-25(31)23-13-15-24(30)16-14-23/h3-16,26-28H,17-20H2,1-2H3/t26-,27-,28+/m1/s1
InChIKeyQAEUVCVACRJAJF-FCEKVYKBSA-N
MW478.56 g/mol
LogP5.72
Rot. Bonds11

About (3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-fluorophenyl)-3,4-bis(phenylmethoxy)butan-1-one

(3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-fluorophenyl)-3,4-bis(phenylmethoxy)butan-1-one (PubChem CID 101183414) has the molecular formula C29H31FO5 and a molecular weight of 478.56 g/mol. Its IUPAC name is (3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-fluorophenyl)-3,4-bis(phenylmethoxy)butan-1-one.

Molecular Properties

Compound Name(3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-fluorophenyl)-3,4-bis(phenylmethoxy)butan-1-one
PubChem CID101183414
Molecular FormulaC29H31FO5
Molecular Weight478.56 g/mol
Exact Mass478.22
IUPAC Name(3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-fluorophenyl)-3,4-bis(phenylmethoxy)butan-1-one
SMILESCC1(C)OC[C@H]([C@@H](OCc2ccccc2)[C@@H](CC(=O)c2ccc(F)cc2)OCc2ccccc2)O1
InChIInChI=1S/C29H31FO5/c1-29(2)34-20-27(35-29)28(33-19-22-11-7-4-8-12-22)26(32-18-21-9-5-3-6-10-21)17-25(31)23-13-15-24(30)16-14-23/h3-16,26-28H,17-20H2,1-2H3/t26-,27-,28+/m1/s1
InChIKeyQAEUVCVACRJAJF-FCEKVYKBSA-N
XLogP5.72
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-Dibenzoyloxy-5-methoxyoxolan-2-yl)methyl benzoate
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alpha-D-Arabinofuranose, 2-deoxy-2-fluoro-, 1,3,5-tribenzoate
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Propyl 4-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate
CID 73352201
Propyl 3-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate
CID 73356724
(5-Acetyloxy-3,4-dibenzoyloxy-oxolan-2-YL)methyl benzoate
CID 229578
1-O-Acetyl-2,3,5-tri-O-benzoyl-D-ribofuranose
CID 10929242
(2S,3R,4S,5S)-4-(benzoyloxy)-5-((benzoyloxy)methyl)-3-fluorooxolan-2-yl benzoate
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CID 42625091
Ribofuranose, 1-acetate 2,3,5-tribenzoate
CID 10973190
Methyl 3-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate
CID 72206177
Methyl 4-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate
CID 72206178

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-fluorophenyl)-3,4-bis(phenylmethoxy)butan-1-one?
The IUPAC name of (3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-fluorophenyl)-3,4-bis(phenylmethoxy)butan-1-one (CID 101183414) is (3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-fluorophenyl)-3,4-bis(phenylmethoxy)butan-1-one.
What is the SMILES notation for (3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-fluorophenyl)-3,4-bis(phenylmethoxy)butan-1-one?
The canonical SMILES for (3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-fluorophenyl)-3,4-bis(phenylmethoxy)butan-1-one is CC1(C)OC[C@H]([C@@H](OCc2ccccc2)[C@@H](CC(=O)c2ccc(F)cc2)OCc2ccccc2)O1.
What is the InChIKey of (3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-fluorophenyl)-3,4-bis(phenylmethoxy)butan-1-one?
The InChIKey is QAEUVCVACRJAJF-FCEKVYKBSA-N. The full InChI is InChI=1S/C29H31FO5/c1-29(2)34-20-27(35-29)28(33-19-22-11-7-4-8-12-22)26(32-18-21-9-5-3-6-10-21)17-25(31)23-13-15-24(30)16-14-23/h3-16,26-28H,17-20H2,1-2H3/t26-,27-,28+/m1/s1.
What are the key properties of (3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-fluorophenyl)-3,4-bis(phenylmethoxy)butan-1-one?
(3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-fluorophenyl)-3,4-bis(phenylmethoxy)butan-1-one has a molecular weight of 478.56 g/mol, XLogP of 5.72, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-fluorophenyl)-3,4-bis(phenylmethoxy)butan-1-one is sourced from PubChem (CID 101183414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).