[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate

C19H28O10S2 — CID 101076927

IUPAC[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](COS(C)(=O)=O)OS(C)(=O)=O)[C@@H](COCc3ccccc3)[C@H]2O1
InChIInChI=1S/C19H28O10S2/c1-19(2)27-17-14(11-24-10-13-8-6-5-7-9-13)16(26-18(17)28-19)15(29-31(4,22)23)12-25-30(3,20)21/h5-9,14-18H,10-12H2,1-4H3/t14-,15-,16+,17-,18-/m1/s1
InChIKeyPFMQBIZYYMDGNX-UYTYNIKBSA-N
MW480.56 g/mol
LogP1.02
Rot. Bonds10

About [(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate

[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate (PubChem CID 101076927) has the molecular formula C19H28O10S2 and a molecular weight of 480.56 g/mol. Its IUPAC name is [(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate
PubChem CID101076927
Molecular FormulaC19H28O10S2
Molecular Weight480.56 g/mol
Exact Mass480.11
IUPAC Name[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](COS(C)(=O)=O)OS(C)(=O)=O)[C@@H](COCc3ccccc3)[C@H]2O1
InChIInChI=1S/C19H28O10S2/c1-19(2)27-17-14(11-24-10-13-8-6-5-7-9-13)16(26-18(17)28-19)15(29-31(4,22)23)12-25-30(3,20)21/h5-9,14-18H,10-12H2,1-4H3/t14-,15-,16+,17-,18-/m1/s1
InChIKeyPFMQBIZYYMDGNX-UYTYNIKBSA-N
XLogP1.02
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate with MolForge

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Related Compounds

[(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
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 134864882
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate
CID 11477122
2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 101076928
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
CID 10044796
[(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
(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
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
[(1S)-2-phenylmethoxy-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl] methanesulfonate
CID 101148234
[(E)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-4-enyl] methanesulfonate
CID 11647262
[(4S,5S)-5-[(1R)-2-benzhydryloxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 102422026
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate?
The IUPAC name of [(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate (CID 101076927) is [(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate.
What is the SMILES notation for [(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate?
The canonical SMILES for [(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate is CC1(C)O[C@H]2O[C@H]([C@@H](COS(C)(=O)=O)OS(C)(=O)=O)[C@@H](COCc3ccccc3)[C@H]2O1.
What is the InChIKey of [(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate?
The InChIKey is PFMQBIZYYMDGNX-UYTYNIKBSA-N. The full InChI is InChI=1S/C19H28O10S2/c1-19(2)27-17-14(11-24-10-13-8-6-5-7-9-13)16(26-18(17)28-19)15(29-31(4,22)23)12-25-30(3,20)21/h5-9,14-18H,10-12H2,1-4H3/t14-,15-,16+,17-,18-/m1/s1.
What are the key properties of [(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate?
[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate has a molecular weight of 480.56 g/mol, XLogP of 1.02, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate is sourced from PubChem (CID 101076927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).