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]ethyl methanesulfonate

C28H40O8SSi — CID 173467578

IUPAC1-[(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]ethyl methanesulfonate
SMILESCO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@]1(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)OS(C)(=O)=O
InChIInChI=1S/C28H40O8SSi/c1-20(36-37(8,29)30)28(24(31-7)23-25(35-28)34-27(5,6)33-23)19-32-38(26(2,3)4,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,20,23-25H,19H2,1-8H3/t20?,23-,24+,25+,28+/m1/s1
InChIKeyWRPXDBHUNCZEMJ-ZOPLFSKZSA-N
MW564.77 g/mol
LogP3.19
Rot. Bonds9

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]ethyl 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]ethyl methanesulfonate (PubChem CID 173467578) has the molecular formula C28H40O8SSi and a molecular weight of 564.77 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]ethyl methanesulfonate.

Molecular Properties

Compound Name1-[(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]ethyl methanesulfonate
PubChem CID173467578
Molecular FormulaC28H40O8SSi
Molecular Weight564.77 g/mol
Exact Mass564.22
IUPAC Name1-[(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]ethyl methanesulfonate
SMILESCO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@]1(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)OS(C)(=O)=O
InChIInChI=1S/C28H40O8SSi/c1-20(36-37(8,29)30)28(24(31-7)23-25(35-28)34-27(5,6)33-23)19-32-38(26(2,3)4,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,20,23-25H,19H2,1-8H3/t20?,23-,24+,25+,28+/m1/s1
InChIKeyWRPXDBHUNCZEMJ-ZOPLFSKZSA-N
XLogP3.19
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.77
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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]ethyl 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]ethyl 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]ethyl methanesulfonate (CID 173467578) 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]ethyl 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]ethyl 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]ethyl methanesulfonate is CO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@]1(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)OS(C)(=O)=O.
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]ethyl methanesulfonate?
The InChIKey is WRPXDBHUNCZEMJ-ZOPLFSKZSA-N. The full InChI is InChI=1S/C28H40O8SSi/c1-20(36-37(8,29)30)28(24(31-7)23-25(35-28)34-27(5,6)33-23)19-32-38(26(2,3)4,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,20,23-25H,19H2,1-8H3/t20?,23-,24+,25+,28+/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]ethyl 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]ethyl methanesulfonate has a molecular weight of 564.77 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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]ethyl methanesulfonate is sourced from PubChem (CID 173467578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).