(4S)-4-[(1S)-5-fluoro-1-[(2R)-3-phenylmethoxybutan-2-yl]oxypentyl]-2,2-dimethyl-1,3-dioxolane

C21H33FO4 — CID 126746300

IUPAC(4S)-4-[(1S)-5-fluoro-1-[(2R)-3-phenylmethoxybutan-2-yl]oxypentyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC(OCc1ccccc1)[C@@H](C)O[C@@H](CCCCF)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C21H33FO4/c1-16(23-14-18-10-6-5-7-11-18)17(2)25-19(12-8-9-13-22)20-15-24-21(3,4)26-20/h5-7,10-11,16-17,19-20H,8-9,12-15H2,1-4H3/t16?,17-,19+,20+/m1/s1
InChIKeyLRJCGLWHBKEKRU-KWXCSSEASA-N
MW368.49 g/mol
LogP4.66
Rot. Bonds11

About (4S)-4-[(1S)-5-fluoro-1-[(2R)-3-phenylmethoxybutan-2-yl]oxypentyl]-2,2-dimethyl-1,3-dioxolane

(4S)-4-[(1S)-5-fluoro-1-[(2R)-3-phenylmethoxybutan-2-yl]oxypentyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 126746300) has the molecular formula C21H33FO4 and a molecular weight of 368.49 g/mol. Its IUPAC name is (4S)-4-[(1S)-5-fluoro-1-[(2R)-3-phenylmethoxybutan-2-yl]oxypentyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-4-[(1S)-5-fluoro-1-[(2R)-3-phenylmethoxybutan-2-yl]oxypentyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID126746300
Molecular FormulaC21H33FO4
Molecular Weight368.49 g/mol
Exact Mass368.24
IUPAC Name(4S)-4-[(1S)-5-fluoro-1-[(2R)-3-phenylmethoxybutan-2-yl]oxypentyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC(OCc1ccccc1)[C@@H](C)O[C@@H](CCCCF)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C21H33FO4/c1-16(23-14-18-10-6-5-7-11-18)17(2)25-19(12-8-9-13-22)20-15-24-21(3,4)26-20/h5-7,10-11,16-17,19-20H,8-9,12-15H2,1-4H3/t16?,17-,19+,20+/m1/s1
InChIKeyLRJCGLWHBKEKRU-KWXCSSEASA-N
XLogP4.66
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1S)-5-fluoro-1-[(2R)-3-phenylmethoxybutan-2-yl]oxypentyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S)-4-[(1S)-5-fluoro-1-[(2R)-3-phenylmethoxybutan-2-yl]oxypentyl]-2,2-dimethyl-1,3-dioxolane (CID 126746300) is (4S)-4-[(1S)-5-fluoro-1-[(2R)-3-phenylmethoxybutan-2-yl]oxypentyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S)-4-[(1S)-5-fluoro-1-[(2R)-3-phenylmethoxybutan-2-yl]oxypentyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S)-4-[(1S)-5-fluoro-1-[(2R)-3-phenylmethoxybutan-2-yl]oxypentyl]-2,2-dimethyl-1,3-dioxolane is CC(OCc1ccccc1)[C@@H](C)O[C@@H](CCCCF)[C@@H]1COC(C)(C)O1.
What is the InChIKey of (4S)-4-[(1S)-5-fluoro-1-[(2R)-3-phenylmethoxybutan-2-yl]oxypentyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is LRJCGLWHBKEKRU-KWXCSSEASA-N. The full InChI is InChI=1S/C21H33FO4/c1-16(23-14-18-10-6-5-7-11-18)17(2)25-19(12-8-9-13-22)20-15-24-21(3,4)26-20/h5-7,10-11,16-17,19-20H,8-9,12-15H2,1-4H3/t16?,17-,19+,20+/m1/s1.
What are the key properties of (4S)-4-[(1S)-5-fluoro-1-[(2R)-3-phenylmethoxybutan-2-yl]oxypentyl]-2,2-dimethyl-1,3-dioxolane?
(4S)-4-[(1S)-5-fluoro-1-[(2R)-3-phenylmethoxybutan-2-yl]oxypentyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 368.49 g/mol, XLogP of 4.66, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1S)-5-fluoro-1-[(2R)-3-phenylmethoxybutan-2-yl]oxypentyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 126746300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).