(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran;trimethylsilyl trifluoromethanesulfonate

C27H37F3O8SSi — CID 90865255

IUPAC(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran;trimethylsilyl trifluoromethanesulfonate
SMILESCC1O[C@@H]2OC(C)(C)OC2[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.C[Si](C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H28O5.C4H9F3O3SSi/c1-16-19(24-14-17-10-6-4-7-11-17)20(25-15-18-12-8-5-9-13-18)21-22(26-16)28-23(2,3)27-21;1-12(2,3)10-11(8,9)4(5,6)7/h4-13,16,19-22H,14-15H2,1-3H3;1-3H3/t16?,19-,20-,21?,22+;/m0./s1
InChIKeyOIKZOVWBDBUKRR-BGEMNCHZSA-N
MW606.73 g/mol
LogP5.74
Rot. Bonds8

About (3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran;trimethylsilyl trifluoromethanesulfonate

(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran;trimethylsilyl trifluoromethanesulfonate (PubChem CID 90865255) has the molecular formula C27H37F3O8SSi and a molecular weight of 606.73 g/mol. Its IUPAC name is (3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran;trimethylsilyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran;trimethylsilyl trifluoromethanesulfonate
PubChem CID90865255
Molecular FormulaC27H37F3O8SSi
Molecular Weight606.73 g/mol
Exact Mass606.19
IUPAC Name(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran;trimethylsilyl trifluoromethanesulfonate
SMILESCC1O[C@@H]2OC(C)(C)OC2[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.C[Si](C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H28O5.C4H9F3O3SSi/c1-16-19(24-14-17-10-6-4-7-11-17)20(25-15-18-12-8-5-9-13-18)21-22(26-16)28-23(2,3)27-21;1-12(2,3)10-11(8,9)4(5,6)7/h4-13,16,19-22H,14-15H2,1-3H3;1-3H3/t16?,19-,20-,21?,22+;/m0./s1
InChIKeyOIKZOVWBDBUKRR-BGEMNCHZSA-N
XLogP5.74
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran;trimethylsilyl trifluoromethanesulfonate?
The IUPAC name of (3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran;trimethylsilyl trifluoromethanesulfonate (CID 90865255) is (3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran;trimethylsilyl trifluoromethanesulfonate.
What is the SMILES notation for (3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran;trimethylsilyl trifluoromethanesulfonate?
The canonical SMILES for (3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran;trimethylsilyl trifluoromethanesulfonate is CC1O[C@@H]2OC(C)(C)OC2[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.C[Si](C)(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran;trimethylsilyl trifluoromethanesulfonate?
The InChIKey is OIKZOVWBDBUKRR-BGEMNCHZSA-N. The full InChI is InChI=1S/C23H28O5.C4H9F3O3SSi/c1-16-19(24-14-17-10-6-4-7-11-17)20(25-15-18-12-8-5-9-13-18)21-22(26-16)28-23(2,3)27-21;1-12(2,3)10-11(8,9)4(5,6)7/h4-13,16,19-22H,14-15H2,1-3H3;1-3H3/t16?,19-,20-,21?,22+;/m0./s1.
What are the key properties of (3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran;trimethylsilyl trifluoromethanesulfonate?
(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran;trimethylsilyl trifluoromethanesulfonate has a molecular weight of 606.73 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran;trimethylsilyl trifluoromethanesulfonate is sourced from PubChem (CID 90865255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).