(2R,4S,5S)-2-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-methyloxolane-3,4-diol

C15H19F2O7P — CID 130196188

IUPAC(2R,4S,5S)-2-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-methyloxolane-3,4-diol
SMILESC[C@@H]1O[C@H](COP2(=O)OCC[C@@H](c3cc(F)cc(F)c3)O2)C(O)[C@@H]1O
InChIInChI=1S/C15H19F2O7P/c1-8-14(18)15(19)13(23-8)7-22-25(20)21-3-2-12(24-25)9-4-10(16)6-11(17)5-9/h4-6,8,12-15,18-19H,2-3,7H2,1H3/t8-,12-,13+,14+,15?,25?/m0/s1
InChIKeyKIBNLJOUYMQHOB-WODDNNCISA-N
MW380.28 g/mol
LogP2.08
Rot. Bonds4

About (2R,4S,5S)-2-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-methyloxolane-3,4-diol

(2R,4S,5S)-2-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-methyloxolane-3,4-diol (PubChem CID 130196188) has the molecular formula C15H19F2O7P and a molecular weight of 380.28 g/mol. Its IUPAC name is (2R,4S,5S)-2-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,4S,5S)-2-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-methyloxolane-3,4-diol
PubChem CID130196188
Molecular FormulaC15H19F2O7P
Molecular Weight380.28 g/mol
Exact Mass380.08
IUPAC Name(2R,4S,5S)-2-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-methyloxolane-3,4-diol
SMILESC[C@@H]1O[C@H](COP2(=O)OCC[C@@H](c3cc(F)cc(F)c3)O2)C(O)[C@@H]1O
InChIInChI=1S/C15H19F2O7P/c1-8-14(18)15(19)13(23-8)7-22-25(20)21-3-2-12(24-25)9-4-10(16)6-11(17)5-9/h4-6,8,12-15,18-19H,2-3,7H2,1H3/t8-,12-,13+,14+,15?,25?/m0/s1
InChIKeyKIBNLJOUYMQHOB-WODDNNCISA-N
XLogP2.08
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,4S,5S)-2-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-methyloxolane-3,4-diol (CID 130196188) is (2R,4S,5S)-2-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,4S,5S)-2-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,4S,5S)-2-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-methyloxolane-3,4-diol is C[C@@H]1O[C@H](COP2(=O)OCC[C@@H](c3cc(F)cc(F)c3)O2)C(O)[C@@H]1O.
What is the InChIKey of (2R,4S,5S)-2-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-methyloxolane-3,4-diol?
The InChIKey is KIBNLJOUYMQHOB-WODDNNCISA-N. The full InChI is InChI=1S/C15H19F2O7P/c1-8-14(18)15(19)13(23-8)7-22-25(20)21-3-2-12(24-25)9-4-10(16)6-11(17)5-9/h4-6,8,12-15,18-19H,2-3,7H2,1H3/t8-,12-,13+,14+,15?,25?/m0/s1.
What are the key properties of (2R,4S,5S)-2-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-methyloxolane-3,4-diol?
(2R,4S,5S)-2-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-methyloxolane-3,4-diol has a molecular weight of 380.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-2-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 130196188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).