(2S,3R,4aS,6R,7S,9R,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-7-ol

C52H74O5S2Si2 — CID 11320503

IUPAC(2S,3R,4aS,6R,7S,9R,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-7-ol
SMILESCC(C)[Si](O[C@@H]1C[C@@H]2O[C@H](CC(Sc3ccccc3)Sc3ccccc3)[C@@H](O)C[C@@H](C)C[C@H]2O[C@@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C52H74O5S2Si2/c1-37(2)60(38(3)4,39(5)6)57-49-34-47-48(56-52(49,11)36-54-61(51(8,9)10,43-28-20-14-21-29-43)44-30-22-15-23-31-44)33-40(7)32-45(53)46(55-47)35-50(58-41-24-16-12-17-25-41)59-42-26-18-13-19-27-42/h12-31,37-40,45-50,53H,32-36H2,1-11H3/t40-,45+,46-,47+,48-,49-,52+/m1/s1
InChIKeySNTADASVLKZUDW-SBTOSWTDSA-N
MW899.47 g/mol
LogP12.52
Rot. Bonds16

About (2S,3R,4aS,6R,7S,9R,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-7-ol

(2S,3R,4aS,6R,7S,9R,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-7-ol (PubChem CID 11320503) has the molecular formula C52H74O5S2Si2 and a molecular weight of 899.47 g/mol. Its IUPAC name is (2S,3R,4aS,6R,7S,9R,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-7-ol.

Molecular Properties

Compound Name(2S,3R,4aS,6R,7S,9R,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-7-ol
PubChem CID11320503
Molecular FormulaC52H74O5S2Si2
Molecular Weight899.47 g/mol
Exact Mass898.45
IUPAC Name(2S,3R,4aS,6R,7S,9R,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-7-ol
SMILESCC(C)[Si](O[C@@H]1C[C@@H]2O[C@H](CC(Sc3ccccc3)Sc3ccccc3)[C@@H](O)C[C@@H](C)C[C@H]2O[C@@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C52H74O5S2Si2/c1-37(2)60(38(3)4,39(5)6)57-49-34-47-48(56-52(49,11)36-54-61(51(8,9)10,43-28-20-14-21-29-43)44-30-22-15-23-31-44)33-40(7)32-45(53)46(55-47)35-50(58-41-24-16-12-17-25-41)59-42-26-18-13-19-27-42/h12-31,37-40,45-50,53H,32-36H2,1-11H3/t40-,45+,46-,47+,48-,49-,52+/m1/s1
InChIKeySNTADASVLKZUDW-SBTOSWTDSA-N
XLogP12.52
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.47
LogP ≤ 512.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,3R,4aS,6R,7S,9R,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4aS,6R,7S,9R,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-7-ol?
The IUPAC name of (2S,3R,4aS,6R,7S,9R,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-7-ol (CID 11320503) is (2S,3R,4aS,6R,7S,9R,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-7-ol.
What is the SMILES notation for (2S,3R,4aS,6R,7S,9R,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-7-ol?
The canonical SMILES for (2S,3R,4aS,6R,7S,9R,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-7-ol is CC(C)[Si](O[C@@H]1C[C@@H]2O[C@H](CC(Sc3ccccc3)Sc3ccccc3)[C@@H](O)C[C@@H](C)C[C@H]2O[C@@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of (2S,3R,4aS,6R,7S,9R,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-7-ol?
The InChIKey is SNTADASVLKZUDW-SBTOSWTDSA-N. The full InChI is InChI=1S/C52H74O5S2Si2/c1-37(2)60(38(3)4,39(5)6)57-49-34-47-48(56-52(49,11)36-54-61(51(8,9)10,43-28-20-14-21-29-43)44-30-22-15-23-31-44)33-40(7)32-45(53)46(55-47)35-50(58-41-24-16-12-17-25-41)59-42-26-18-13-19-27-42/h12-31,37-40,45-50,53H,32-36H2,1-11H3/t40-,45+,46-,47+,48-,49-,52+/m1/s1.
What are the key properties of (2S,3R,4aS,6R,7S,9R,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-7-ol?
(2S,3R,4aS,6R,7S,9R,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-7-ol has a molecular weight of 899.47 g/mol, XLogP of 12.52, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4aS,6R,7S,9R,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-7-ol is sourced from PubChem (CID 11320503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).