[1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-methoxyethyl] methanesulfonate

C29H42O9SSi — CID 59751291

IUPAC[1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-methoxyethyl] methanesulfonate
SMILESCOCC(OS(C)(=O)=O)[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OC
InChIInChI=1S/C29H42O9SSi/c1-27(2,3)40(21-15-11-9-12-16-21,22-17-13-10-14-18-22)34-20-29(23(19-32-6)38-39(8,30)31)25(33-7)24-26(37-29)36-28(4,5)35-24/h9-18,23-26H,19-20H2,1-8H3/t23?,24-,25+,26+,29+/m1/s1
InChIKeyFEGFNYHMJDQOHV-DJGULCAZSA-N
MW594.80 g/mol
LogP2.82
Rot. Bonds11

About [1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-methoxyethyl] methanesulfonate

[1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-methoxyethyl] methanesulfonate (PubChem CID 59751291) has the molecular formula C29H42O9SSi and a molecular weight of 594.80 g/mol. Its IUPAC name is [1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-methoxyethyl] methanesulfonate.

Molecular Properties

Compound Name[1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-methoxyethyl] methanesulfonate
PubChem CID59751291
Molecular FormulaC29H42O9SSi
Molecular Weight594.80 g/mol
Exact Mass594.23
IUPAC Name[1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-methoxyethyl] methanesulfonate
SMILESCOCC(OS(C)(=O)=O)[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OC
InChIInChI=1S/C29H42O9SSi/c1-27(2,3)40(21-15-11-9-12-16-21,22-17-13-10-14-18-22)34-20-29(23(19-32-6)38-39(8,30)31)25(33-7)24-26(37-29)36-28(4,5)35-24/h9-18,23-26H,19-20H2,1-8H3/t23?,24-,25+,26+,29+/m1/s1
InChIKeyFEGFNYHMJDQOHV-DJGULCAZSA-N
XLogP2.82
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.80
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-methoxyethyl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-methoxyethyl] methanesulfonate?
The IUPAC name of [1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-methoxyethyl] methanesulfonate (CID 59751291) is [1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-methoxyethyl] methanesulfonate.
What is the SMILES notation for [1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-methoxyethyl] methanesulfonate?
The canonical SMILES for [1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-methoxyethyl] methanesulfonate is COCC(OS(C)(=O)=O)[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OC.
What is the InChIKey of [1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-methoxyethyl] methanesulfonate?
The InChIKey is FEGFNYHMJDQOHV-DJGULCAZSA-N. The full InChI is InChI=1S/C29H42O9SSi/c1-27(2,3)40(21-15-11-9-12-16-21,22-17-13-10-14-18-22)34-20-29(23(19-32-6)38-39(8,30)31)25(33-7)24-26(37-29)36-28(4,5)35-24/h9-18,23-26H,19-20H2,1-8H3/t23?,24-,25+,26+,29+/m1/s1.
What are the key properties of [1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-methoxyethyl] methanesulfonate?
[1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-methoxyethyl] methanesulfonate has a molecular weight of 594.80 g/mol, XLogP of 2.82, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-methoxyethyl] methanesulfonate is sourced from PubChem (CID 59751291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).