(2S,3R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol

C19H29F2O5PS — CID 10812908

IUPAC(2S,3R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol
SMILESCCOP(=O)(OCC)C(F)(F)[C@H](O)[C@@H](CC=C(C)C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C19H29F2O5PS/c1-6-25-27(23,26-7-2)19(20,21)18(22)17(13-8-14(3)4)28(24)16-11-9-15(5)10-12-16/h8-12,17-18,22H,6-7,13H2,1-5H3/t17-,18-,28+/m1/s1
InChIKeyYPIQUCRUUXZYAE-AYEUKFJJSA-N
MW438.47 g/mol
LogP5.05
Rot. Bonds11

About (2S,3R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol

(2S,3R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol (PubChem CID 10812908) has the molecular formula C19H29F2O5PS and a molecular weight of 438.47 g/mol. Its IUPAC name is (2S,3R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol.

Molecular Properties

Compound Name(2S,3R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol
PubChem CID10812908
Molecular FormulaC19H29F2O5PS
Molecular Weight438.47 g/mol
Exact Mass438.14
IUPAC Name(2S,3R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol
SMILESCCOP(=O)(OCC)C(F)(F)[C@H](O)[C@@H](CC=C(C)C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C19H29F2O5PS/c1-6-25-27(23,26-7-2)19(20,21)18(22)17(13-8-14(3)4)28(24)16-11-9-15(5)10-12-16/h8-12,17-18,22H,6-7,13H2,1-5H3/t17-,18-,28+/m1/s1
InChIKeyYPIQUCRUUXZYAE-AYEUKFJJSA-N
XLogP5.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol?
The IUPAC name of (2S,3R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol (CID 10812908) is (2S,3R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol.
What is the SMILES notation for (2S,3R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol?
The canonical SMILES for (2S,3R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol is CCOP(=O)(OCC)C(F)(F)[C@H](O)[C@@H](CC=C(C)C)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (2S,3R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol?
The InChIKey is YPIQUCRUUXZYAE-AYEUKFJJSA-N. The full InChI is InChI=1S/C19H29F2O5PS/c1-6-25-27(23,26-7-2)19(20,21)18(22)17(13-8-14(3)4)28(24)16-11-9-15(5)10-12-16/h8-12,17-18,22H,6-7,13H2,1-5H3/t17-,18-,28+/m1/s1.
What are the key properties of (2S,3R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol?
(2S,3R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol has a molecular weight of 438.47 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol is sourced from PubChem (CID 10812908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).