(6aS,7S,9S,10S,10aR)-10-methoxy-9-methyl-2,2,5,5-tetraphenyl-7-phenylsulfanyl-4,6a,7,9,10,10a-hexahydro-3H-pyrano[3,4-g][1,6,2,5]dioxadisilocine

C39H40O4SSi2 — CID 11308332

IUPAC(6aS,7S,9S,10S,10aR)-10-methoxy-9-methyl-2,2,5,5-tetraphenyl-7-phenylsulfanyl-4,6a,7,9,10,10a-hexahydro-3H-pyrano[3,4-g][1,6,2,5]dioxadisilocine
SMILESCO[C@@H]1[C@H]2O[Si](c3ccccc3)(c3ccccc3)CC[Si](c3ccccc3)(c3ccccc3)O[C@@H]2[C@H](Sc2ccccc2)O[C@H]1C
InChIInChI=1S/C39H40O4SSi2/c1-30-36(40-2)37-38(39(41-30)44-31-18-8-3-9-19-31)43-46(34-24-14-6-15-25-34,35-26-16-7-17-27-35)29-28-45(42-37,32-20-10-4-11-21-32)33-22-12-5-13-23-33/h3-27,30,36-39H,28-29H2,1-2H3/t30-,36-,37+,38-,39-/m0/s1
InChIKeyNHMZYOHBSOZGDB-QLQJEQSRSA-N
MW660.98 g/mol
LogP5.84
Rot. Bonds7

About (6aS,7S,9S,10S,10aR)-10-methoxy-9-methyl-2,2,5,5-tetraphenyl-7-phenylsulfanyl-4,6a,7,9,10,10a-hexahydro-3H-pyrano[3,4-g][1,6,2,5]dioxadisilocine

(6aS,7S,9S,10S,10aR)-10-methoxy-9-methyl-2,2,5,5-tetraphenyl-7-phenylsulfanyl-4,6a,7,9,10,10a-hexahydro-3H-pyrano[3,4-g][1,6,2,5]dioxadisilocine (PubChem CID 11308332) has the molecular formula C39H40O4SSi2 and a molecular weight of 660.98 g/mol. Its IUPAC name is (6aS,7S,9S,10S,10aR)-10-methoxy-9-methyl-2,2,5,5-tetraphenyl-7-phenylsulfanyl-4,6a,7,9,10,10a-hexahydro-3H-pyrano[3,4-g][1,6,2,5]dioxadisilocine.

Molecular Properties

Compound Name(6aS,7S,9S,10S,10aR)-10-methoxy-9-methyl-2,2,5,5-tetraphenyl-7-phenylsulfanyl-4,6a,7,9,10,10a-hexahydro-3H-pyrano[3,4-g][1,6,2,5]dioxadisilocine
PubChem CID11308332
Molecular FormulaC39H40O4SSi2
Molecular Weight660.98 g/mol
Exact Mass660.22
IUPAC Name(6aS,7S,9S,10S,10aR)-10-methoxy-9-methyl-2,2,5,5-tetraphenyl-7-phenylsulfanyl-4,6a,7,9,10,10a-hexahydro-3H-pyrano[3,4-g][1,6,2,5]dioxadisilocine
SMILESCO[C@@H]1[C@H]2O[Si](c3ccccc3)(c3ccccc3)CC[Si](c3ccccc3)(c3ccccc3)O[C@@H]2[C@H](Sc2ccccc2)O[C@H]1C
InChIInChI=1S/C39H40O4SSi2/c1-30-36(40-2)37-38(39(41-30)44-31-18-8-3-9-19-31)43-46(34-24-14-6-15-25-34,35-26-16-7-17-27-35)29-28-45(42-37,32-20-10-4-11-21-32)33-22-12-5-13-23-33/h3-27,30,36-39H,28-29H2,1-2H3/t30-,36-,37+,38-,39-/m0/s1
InChIKeyNHMZYOHBSOZGDB-QLQJEQSRSA-N
XLogP5.84
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.98
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6aS,7S,9S,10S,10aR)-10-methoxy-9-methyl-2,2,5,5-tetraphenyl-7-phenylsulfanyl-4,6a,7,9,10,10a-hexahydro-3H-pyrano[3,4-g][1,6,2,5]dioxadisilocine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S,9S,10S,10aR)-10-methoxy-9-methyl-2,2,5,5-tetraphenyl-7-phenylsulfanyl-4,6a,7,9,10,10a-hexahydro-3H-pyrano[3,4-g][1,6,2,5]dioxadisilocine?
The IUPAC name of (6aS,7S,9S,10S,10aR)-10-methoxy-9-methyl-2,2,5,5-tetraphenyl-7-phenylsulfanyl-4,6a,7,9,10,10a-hexahydro-3H-pyrano[3,4-g][1,6,2,5]dioxadisilocine (CID 11308332) is (6aS,7S,9S,10S,10aR)-10-methoxy-9-methyl-2,2,5,5-tetraphenyl-7-phenylsulfanyl-4,6a,7,9,10,10a-hexahydro-3H-pyrano[3,4-g][1,6,2,5]dioxadisilocine.
What is the SMILES notation for (6aS,7S,9S,10S,10aR)-10-methoxy-9-methyl-2,2,5,5-tetraphenyl-7-phenylsulfanyl-4,6a,7,9,10,10a-hexahydro-3H-pyrano[3,4-g][1,6,2,5]dioxadisilocine?
The canonical SMILES for (6aS,7S,9S,10S,10aR)-10-methoxy-9-methyl-2,2,5,5-tetraphenyl-7-phenylsulfanyl-4,6a,7,9,10,10a-hexahydro-3H-pyrano[3,4-g][1,6,2,5]dioxadisilocine is CO[C@@H]1[C@H]2O[Si](c3ccccc3)(c3ccccc3)CC[Si](c3ccccc3)(c3ccccc3)O[C@@H]2[C@H](Sc2ccccc2)O[C@H]1C.
What is the InChIKey of (6aS,7S,9S,10S,10aR)-10-methoxy-9-methyl-2,2,5,5-tetraphenyl-7-phenylsulfanyl-4,6a,7,9,10,10a-hexahydro-3H-pyrano[3,4-g][1,6,2,5]dioxadisilocine?
The InChIKey is NHMZYOHBSOZGDB-QLQJEQSRSA-N. The full InChI is InChI=1S/C39H40O4SSi2/c1-30-36(40-2)37-38(39(41-30)44-31-18-8-3-9-19-31)43-46(34-24-14-6-15-25-34,35-26-16-7-17-27-35)29-28-45(42-37,32-20-10-4-11-21-32)33-22-12-5-13-23-33/h3-27,30,36-39H,28-29H2,1-2H3/t30-,36-,37+,38-,39-/m0/s1.
What are the key properties of (6aS,7S,9S,10S,10aR)-10-methoxy-9-methyl-2,2,5,5-tetraphenyl-7-phenylsulfanyl-4,6a,7,9,10,10a-hexahydro-3H-pyrano[3,4-g][1,6,2,5]dioxadisilocine?
(6aS,7S,9S,10S,10aR)-10-methoxy-9-methyl-2,2,5,5-tetraphenyl-7-phenylsulfanyl-4,6a,7,9,10,10a-hexahydro-3H-pyrano[3,4-g][1,6,2,5]dioxadisilocine has a molecular weight of 660.98 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,9S,10S,10aR)-10-methoxy-9-methyl-2,2,5,5-tetraphenyl-7-phenylsulfanyl-4,6a,7,9,10,10a-hexahydro-3H-pyrano[3,4-g][1,6,2,5]dioxadisilocine is sourced from PubChem (CID 11308332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).