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

C19H26O9S — CID 11475919

IUPAC[(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] acetate
SMILESCC(=O)OC[C@@H](OS(C)(=O)=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C19H26O9S/c1-12(20)23-11-14(28-29(4,21)22)15-16(24-10-13-8-6-5-7-9-13)17-18(25-15)27-19(2,3)26-17/h5-9,14-18H,10-11H2,1-4H3/t14-,15-,16+,17-,18-/m1/s1
InChIKeyPRSQKRSESJUVPD-UYTYNIKBSA-N
MW430.48 g/mol
LogP1.36
Rot. Bonds8

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

[(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] acetate (PubChem CID 11475919) has the molecular formula C19H26O9S and a molecular weight of 430.48 g/mol. Its IUPAC name is [(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] acetate
PubChem CID11475919
Molecular FormulaC19H26O9S
Molecular Weight430.48 g/mol
Exact Mass430.13
IUPAC Name[(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] acetate
SMILESCC(=O)OC[C@@H](OS(C)(=O)=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C19H26O9S/c1-12(20)23-11-14(28-29(4,21)22)15-16(24-10-13-8-6-5-7-9-13)17-18(25-15)27-19(2,3)26-17/h5-9,14-18H,10-11H2,1-4H3/t14-,15-,16+,17-,18-/m1/s1
InChIKeyPRSQKRSESJUVPD-UYTYNIKBSA-N
XLogP1.36
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] acetate?
The IUPAC name of [(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] acetate (CID 11475919) is [(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] acetate.
What is the SMILES notation for [(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] acetate?
The canonical SMILES for [(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] acetate is CC(=O)OC[C@@H](OS(C)(=O)=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] acetate?
The InChIKey is PRSQKRSESJUVPD-UYTYNIKBSA-N. The full InChI is InChI=1S/C19H26O9S/c1-12(20)23-11-14(28-29(4,21)22)15-16(24-10-13-8-6-5-7-9-13)17-18(25-15)27-19(2,3)26-17/h5-9,14-18H,10-11H2,1-4H3/t14-,15-,16+,17-,18-/m1/s1.
What are the key properties of [(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] acetate?
[(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] acetate has a molecular weight of 430.48 g/mol, XLogP of 1.36, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] acetate is sourced from PubChem (CID 11475919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).