[(3aR,6R,7aR)-2,2-dimethyl-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane

C37H52O9SSi — CID 135022561

IUPAC[(3aR,6R,7aR)-2,2-dimethyl-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC1(C)OC2C3OC(C)(C)O[C@H]3C(CS[C@@H]3C[C@H]4OC(C)(C)O[C@H]4C(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O3)O[C@@H]2O1
InChIInChI=1S/C37H52O9SSi/c1-34(2,3)48(23-16-12-10-13-17-23,24-18-14-11-15-19-24)38-21-26-29-25(41-35(4,5)42-29)20-28(39-26)47-22-27-30-31(44-36(6,7)43-30)32-33(40-27)46-37(8,9)45-32/h10-19,25-33H,20-22H2,1-9H3/t25-,26?,27?,28-,29-,30+,31?,32?,33-/m1/s1
InChIKeyJLWZVXFRGCFQRN-QRIQIXCJSA-N
MW700.97 g/mol
LogP5.33
Rot. Bonds8

About [(3aR,6R,7aR)-2,2-dimethyl-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane

[(3aR,6R,7aR)-2,2-dimethyl-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 135022561) has the molecular formula C37H52O9SSi and a molecular weight of 700.97 g/mol. Its IUPAC name is [(3aR,6R,7aR)-2,2-dimethyl-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(3aR,6R,7aR)-2,2-dimethyl-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID135022561
Molecular FormulaC37H52O9SSi
Molecular Weight700.97 g/mol
Exact Mass700.31
IUPAC Name[(3aR,6R,7aR)-2,2-dimethyl-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC1(C)OC2C3OC(C)(C)O[C@H]3C(CS[C@@H]3C[C@H]4OC(C)(C)O[C@H]4C(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O3)O[C@@H]2O1
InChIInChI=1S/C37H52O9SSi/c1-34(2,3)48(23-16-12-10-13-17-23,24-18-14-11-15-19-24)38-21-26-29-25(41-35(4,5)42-29)20-28(39-26)47-22-27-30-31(44-36(6,7)43-30)32-33(40-27)46-37(8,9)45-32/h10-19,25-33H,20-22H2,1-9H3/t25-,26?,27?,28-,29-,30+,31?,32?,33-/m1/s1
InChIKeyJLWZVXFRGCFQRN-QRIQIXCJSA-N
XLogP5.33
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.97
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3aR,6R,7aR)-2,2-dimethyl-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,7aR)-2,2-dimethyl-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [(3aR,6R,7aR)-2,2-dimethyl-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane (CID 135022561) is [(3aR,6R,7aR)-2,2-dimethyl-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(3aR,6R,7aR)-2,2-dimethyl-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(3aR,6R,7aR)-2,2-dimethyl-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane is CC1(C)OC2C3OC(C)(C)O[C@H]3C(CS[C@@H]3C[C@H]4OC(C)(C)O[C@H]4C(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O3)O[C@@H]2O1.
What is the InChIKey of [(3aR,6R,7aR)-2,2-dimethyl-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is JLWZVXFRGCFQRN-QRIQIXCJSA-N. The full InChI is InChI=1S/C37H52O9SSi/c1-34(2,3)48(23-16-12-10-13-17-23,24-18-14-11-15-19-24)38-21-26-29-25(41-35(4,5)42-29)20-28(39-26)47-22-27-30-31(44-36(6,7)43-30)32-33(40-27)46-37(8,9)45-32/h10-19,25-33H,20-22H2,1-9H3/t25-,26?,27?,28-,29-,30+,31?,32?,33-/m1/s1.
What are the key properties of [(3aR,6R,7aR)-2,2-dimethyl-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
[(3aR,6R,7aR)-2,2-dimethyl-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 700.97 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,7aR)-2,2-dimethyl-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 135022561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).