1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol

C16H22F2O5 — CID 140772444

IUPAC1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol
SMILESCC1(C)OC[C@H](C(O)C(O)C(F)(F)COCc2ccccc2)O1
InChIInChI=1S/C16H22F2O5/c1-15(2)22-9-12(23-15)13(19)14(20)16(17,18)10-21-8-11-6-4-3-5-7-11/h3-7,12-14,19-20H,8-10H2,1-2H3/t12-,13?,14?/m1/s1
InChIKeyWBXSZBKTWRKUOO-IYXRBSQSSA-N
MW332.34 g/mol
LogP1.71
Rot. Bonds7

About 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol

1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol (PubChem CID 140772444) has the molecular formula C16H22F2O5 and a molecular weight of 332.34 g/mol. Its IUPAC name is 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol.

Molecular Properties

Compound Name1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol
PubChem CID140772444
Molecular FormulaC16H22F2O5
Molecular Weight332.34 g/mol
Exact Mass332.14
IUPAC Name1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol
SMILESCC1(C)OC[C@H](C(O)C(O)C(F)(F)COCc2ccccc2)O1
InChIInChI=1S/C16H22F2O5/c1-15(2)22-9-12(23-15)13(19)14(20)16(17,18)10-21-8-11-6-4-3-5-7-11/h3-7,12-14,19-20H,8-10H2,1-2H3/t12-,13?,14?/m1/s1
InChIKeyWBXSZBKTWRKUOO-IYXRBSQSSA-N
XLogP1.71
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol?
The IUPAC name of 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol (CID 140772444) is 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol.
What is the SMILES notation for 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol?
The canonical SMILES for 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol is CC1(C)OC[C@H](C(O)C(O)C(F)(F)COCc2ccccc2)O1.
What is the InChIKey of 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol?
The InChIKey is WBXSZBKTWRKUOO-IYXRBSQSSA-N. The full InChI is InChI=1S/C16H22F2O5/c1-15(2)22-9-12(23-15)13(19)14(20)16(17,18)10-21-8-11-6-4-3-5-7-11/h3-7,12-14,19-20H,8-10H2,1-2H3/t12-,13?,14?/m1/s1.
What are the key properties of 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol?
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol has a molecular weight of 332.34 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol is sourced from PubChem (CID 140772444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).