[(4R)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-difluoro-4-prop-2-enoxybutyl]-phenylmethoxyphosphinic acid

C24H33F2O8P — CID 100951850

IUPAC[(4R)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-difluoro-4-prop-2-enoxybutyl]-phenylmethoxyphosphinic acid
SMILESC=CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](CCC(F)(F)P(=O)(O)OCc1ccccc1)OCC=C
InChIInChI=1S/C24H33F2O8P/c1-5-14-29-18(19-20(30-15-6-2)21-22(32-19)34-23(3,4)33-21)12-13-24(25,26)35(27,28)31-16-17-10-8-7-9-11-17/h5-11,18-22H,1-2,12-16H2,3-4H3,(H,27,28)/t18-,19-,20+,21-,22-/m1/s1
InChIKeyMONGMRPJIPWUAG-QMCAAQAGSA-N
MW518.49 g/mol
LogP4.78
Rot. Bonds14

About [(4R)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-difluoro-4-prop-2-enoxybutyl]-phenylmethoxyphosphinic acid

[(4R)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-difluoro-4-prop-2-enoxybutyl]-phenylmethoxyphosphinic acid (PubChem CID 100951850) has the molecular formula C24H33F2O8P and a molecular weight of 518.49 g/mol. Its IUPAC name is [(4R)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-difluoro-4-prop-2-enoxybutyl]-phenylmethoxyphosphinic acid.

Molecular Properties

Compound Name[(4R)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-difluoro-4-prop-2-enoxybutyl]-phenylmethoxyphosphinic acid
PubChem CID100951850
Molecular FormulaC24H33F2O8P
Molecular Weight518.49 g/mol
Exact Mass518.19
IUPAC Name[(4R)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-difluoro-4-prop-2-enoxybutyl]-phenylmethoxyphosphinic acid
SMILESC=CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](CCC(F)(F)P(=O)(O)OCc1ccccc1)OCC=C
InChIInChI=1S/C24H33F2O8P/c1-5-14-29-18(19-20(30-15-6-2)21-22(32-19)34-23(3,4)33-21)12-13-24(25,26)35(27,28)31-16-17-10-8-7-9-11-17/h5-11,18-22H,1-2,12-16H2,3-4H3,(H,27,28)/t18-,19-,20+,21-,22-/m1/s1
InChIKeyMONGMRPJIPWUAG-QMCAAQAGSA-N
XLogP4.78
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.49
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4R)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-difluoro-4-prop-2-enoxybutyl]-phenylmethoxyphosphinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-difluoro-4-prop-2-enoxybutyl]-phenylmethoxyphosphinic acid?
The IUPAC name of [(4R)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-difluoro-4-prop-2-enoxybutyl]-phenylmethoxyphosphinic acid (CID 100951850) is [(4R)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-difluoro-4-prop-2-enoxybutyl]-phenylmethoxyphosphinic acid.
What is the SMILES notation for [(4R)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-difluoro-4-prop-2-enoxybutyl]-phenylmethoxyphosphinic acid?
The canonical SMILES for [(4R)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-difluoro-4-prop-2-enoxybutyl]-phenylmethoxyphosphinic acid is C=CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](CCC(F)(F)P(=O)(O)OCc1ccccc1)OCC=C.
What is the InChIKey of [(4R)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-difluoro-4-prop-2-enoxybutyl]-phenylmethoxyphosphinic acid?
The InChIKey is MONGMRPJIPWUAG-QMCAAQAGSA-N. The full InChI is InChI=1S/C24H33F2O8P/c1-5-14-29-18(19-20(30-15-6-2)21-22(32-19)34-23(3,4)33-21)12-13-24(25,26)35(27,28)31-16-17-10-8-7-9-11-17/h5-11,18-22H,1-2,12-16H2,3-4H3,(H,27,28)/t18-,19-,20+,21-,22-/m1/s1.
What are the key properties of [(4R)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-difluoro-4-prop-2-enoxybutyl]-phenylmethoxyphosphinic acid?
[(4R)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-difluoro-4-prop-2-enoxybutyl]-phenylmethoxyphosphinic acid has a molecular weight of 518.49 g/mol, XLogP of 4.78, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-difluoro-4-prop-2-enoxybutyl]-phenylmethoxyphosphinic acid is sourced from PubChem (CID 100951850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).