[(3aR,6R,7aR)-6-[(3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylsulfanyloxan-3-yl]sulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane

C43H62O6S2Si2 — CID 135022727

IUPAC[(3aR,6R,7aR)-6-[(3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylsulfanyloxan-3-yl]sulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC1O[C@H](Sc2ccccc2)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1S[C@@H]1C[C@H]2OC(C)(C)O[C@H]2C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C43H62O6S2Si2/c1-30-40(35(49-52(10,11)41(2,3)4)28-37(45-30)50-31-21-15-12-16-22-31)51-38-27-34-39(48-43(8,9)47-34)36(46-38)29-44-53(42(5,6)7,32-23-17-13-18-24-32)33-25-19-14-20-26-33/h12-26,30,34-40H,27-29H2,1-11H3/t30?,34-,35-,36?,37-,38-,39-,40-/m1/s1
InChIKeyIJTZHRWUAYOZPK-QOGDOFFGSA-N
MW795.27 g/mol
LogP9.62
Rot. Bonds11

About [(3aR,6R,7aR)-6-[(3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylsulfanyloxan-3-yl]sulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane

[(3aR,6R,7aR)-6-[(3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylsulfanyloxan-3-yl]sulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 135022727) has the molecular formula C43H62O6S2Si2 and a molecular weight of 795.27 g/mol. Its IUPAC name is [(3aR,6R,7aR)-6-[(3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylsulfanyloxan-3-yl]sulfanyl-2,2-dimethyl-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)-6-[(3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylsulfanyloxan-3-yl]sulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID135022727
Molecular FormulaC43H62O6S2Si2
Molecular Weight795.27 g/mol
Exact Mass794.35
IUPAC Name[(3aR,6R,7aR)-6-[(3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylsulfanyloxan-3-yl]sulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC1O[C@H](Sc2ccccc2)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1S[C@@H]1C[C@H]2OC(C)(C)O[C@H]2C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C43H62O6S2Si2/c1-30-40(35(49-52(10,11)41(2,3)4)28-37(45-30)50-31-21-15-12-16-22-31)51-38-27-34-39(48-43(8,9)47-34)36(46-38)29-44-53(42(5,6)7,32-23-17-13-18-24-32)33-25-19-14-20-26-33/h12-26,30,34-40H,27-29H2,1-11H3/t30?,34-,35-,36?,37-,38-,39-,40-/m1/s1
InChIKeyIJTZHRWUAYOZPK-QOGDOFFGSA-N
XLogP9.62
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.27
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aR,6R,7aR)-6-[(3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylsulfanyloxan-3-yl]sulfanyl-2,2-dimethyl-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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Related Compounds

PhS(-2d)[TBDMS(-3)][TBDPS(-6)]Glc1F4Me
CID 134936699
[(3aR,4S,6S,7S,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 11304434
[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 134878701
[(3R,4R,6R)-3-[(2R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]sulfanyl-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 135022720
[(3R,4R,6R)-3-[(2S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]sulfanyl-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 135022723
tert-butyl-[(3R,4R,6R)-3-[(2R,5R,6S)-5-(methoxymethoxy)-6-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]sulfanyl-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-dimethylsilane
CID 135022781
tert-butyl-[(3S,4R,6R)-3-[(2S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]sulfanyl-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-dimethylsilane
CID 135022832
tert-butyl-diphenyl-[[(3S,4R,6R)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-3,4-bis(triethylsilyloxy)oxan-2-yl]methoxy]silane
CID 135022874
[(3aR,6R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
CID 135041956
[(3aR,7S,7aS)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 135078545
Tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(2-methyl-6-phenylsulfanyloxan-3-yl)sulfanyloxan-4-yl]oxy-dimethylsilane
CID 176422141
tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-(3-fluorohept-1-en-2-yloxy)ethoxy]-diphenylsilane
CID 102075530

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,7aR)-6-[(3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylsulfanyloxan-3-yl]sulfanyl-2,2-dimethyl-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)-6-[(3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylsulfanyloxan-3-yl]sulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane (CID 135022727) is [(3aR,6R,7aR)-6-[(3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylsulfanyloxan-3-yl]sulfanyl-2,2-dimethyl-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)-6-[(3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylsulfanyloxan-3-yl]sulfanyl-2,2-dimethyl-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)-6-[(3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylsulfanyloxan-3-yl]sulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane is CC1O[C@H](Sc2ccccc2)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1S[C@@H]1C[C@H]2OC(C)(C)O[C@H]2C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of [(3aR,6R,7aR)-6-[(3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylsulfanyloxan-3-yl]sulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is IJTZHRWUAYOZPK-QOGDOFFGSA-N. The full InChI is InChI=1S/C43H62O6S2Si2/c1-30-40(35(49-52(10,11)41(2,3)4)28-37(45-30)50-31-21-15-12-16-22-31)51-38-27-34-39(48-43(8,9)47-34)36(46-38)29-44-53(42(5,6)7,32-23-17-13-18-24-32)33-25-19-14-20-26-33/h12-26,30,34-40H,27-29H2,1-11H3/t30?,34-,35-,36?,37-,38-,39-,40-/m1/s1.
What are the key properties of [(3aR,6R,7aR)-6-[(3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylsulfanyloxan-3-yl]sulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
[(3aR,6R,7aR)-6-[(3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylsulfanyloxan-3-yl]sulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 795.27 g/mol, XLogP of 9.62, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,7aR)-6-[(3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylsulfanyloxan-3-yl]sulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 135022727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).