[(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trimethylphosphaniumylethyl] sulfate

C19H29O8PS — CID 11744381

IUPAC[(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trimethylphosphaniumylethyl] sulfate
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](C[P+](C)(C)C)OS(=O)(=O)[O-])[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C19H29O8PS/c1-19(2)25-17-16(23-11-13-9-7-6-8-10-13)15(24-18(17)26-19)14(12-28(3,4)5)27-29(20,21)22/h6-10,14-18H,11-12H2,1-5H3/t14-,15-,16+,17-,18-/m1/s1
InChIKeyRYJXEJINVJCPNG-UYTYNIKBSA-N
MW448.47 g/mol
LogP2.20
Rot. Bonds8

About [(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trimethylphosphaniumylethyl] sulfate

[(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trimethylphosphaniumylethyl] sulfate (PubChem CID 11744381) has the molecular formula C19H29O8PS and a molecular weight of 448.47 g/mol. Its IUPAC name is [(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trimethylphosphaniumylethyl] sulfate.

Molecular Properties

Compound Name[(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trimethylphosphaniumylethyl] sulfate
PubChem CID11744381
Molecular FormulaC19H29O8PS
Molecular Weight448.47 g/mol
Exact Mass448.13
IUPAC Name[(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trimethylphosphaniumylethyl] sulfate
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](C[P+](C)(C)C)OS(=O)(=O)[O-])[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C19H29O8PS/c1-19(2)25-17-16(23-11-13-9-7-6-8-10-13)15(24-18(17)26-19)14(12-28(3,4)5)27-29(20,21)22/h6-10,14-18H,11-12H2,1-5H3/t14-,15-,16+,17-,18-/m1/s1
InChIKeyRYJXEJINVJCPNG-UYTYNIKBSA-N
XLogP2.20
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[(3aR,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 159325114
[(2S)-2-[(3aR,5S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate
CID 89152077
(1S)-1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
CID 101047701
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methoxyethanamine
CID 22815277
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-nitroethanol
CID 11602517
(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 70841952
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
(3R)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxy-1-trimethylsilylpropan-1-one
CID 101084288
[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl] acetate
CID 101006350
(3aR,5R,6S,6aR)-5-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11813327
(3aR,5R,6S,6aR)-6-[(4-methoxyphenyl)methoxy]-5-[(1R)-1-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11071701

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trimethylphosphaniumylethyl] sulfate?
The IUPAC name of [(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trimethylphosphaniumylethyl] sulfate (CID 11744381) is [(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trimethylphosphaniumylethyl] sulfate.
What is the SMILES notation for [(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trimethylphosphaniumylethyl] sulfate?
The canonical SMILES for [(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trimethylphosphaniumylethyl] sulfate is CC1(C)O[C@H]2O[C@H]([C@@H](C[P+](C)(C)C)OS(=O)(=O)[O-])[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of [(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trimethylphosphaniumylethyl] sulfate?
The InChIKey is RYJXEJINVJCPNG-UYTYNIKBSA-N. The full InChI is InChI=1S/C19H29O8PS/c1-19(2)25-17-16(23-11-13-9-7-6-8-10-13)15(24-18(17)26-19)14(12-28(3,4)5)27-29(20,21)22/h6-10,14-18H,11-12H2,1-5H3/t14-,15-,16+,17-,18-/m1/s1.
What are the key properties of [(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trimethylphosphaniumylethyl] sulfate?
[(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trimethylphosphaniumylethyl] sulfate has a molecular weight of 448.47 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trimethylphosphaniumylethyl] sulfate is sourced from PubChem (CID 11744381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).