[(1R,8S,10R,11S)-8-ethylsulfanyl-11-phenylmethoxy-3,3,5,5-tetra(propan-2-yl)-2,4,6,9-tetraoxa-3,5-disilabicyclo[6.2.1]undecan-10-yl]methyl acetate

C29H50O7SSi2 — CID 11093215

IUPAC[(1R,8S,10R,11S)-8-ethylsulfanyl-11-phenylmethoxy-3,3,5,5-tetra(propan-2-yl)-2,4,6,9-tetraoxa-3,5-disilabicyclo[6.2.1]undecan-10-yl]methyl acetate
SMILESCCS[C@]12CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]([C@@H](COC(C)=O)O1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C29H50O7SSi2/c1-11-37-29-19-33-38(20(2)3,21(4)5)36-39(22(6)7,23(8)9)35-27(26(34-29)18-31-24(10)30)28(29)32-17-25-15-13-12-14-16-25/h12-16,20-23,26-28H,11,17-19H2,1-10H3/t26-,27-,28+,29+/m1/s1
InChIKeyKGBJYNYSSFYELV-GKQHHHCTSA-N
MW598.95 g/mol
LogP6.94
Rot. Bonds11

About [(1R,8S,10R,11S)-8-ethylsulfanyl-11-phenylmethoxy-3,3,5,5-tetra(propan-2-yl)-2,4,6,9-tetraoxa-3,5-disilabicyclo[6.2.1]undecan-10-yl]methyl acetate

[(1R,8S,10R,11S)-8-ethylsulfanyl-11-phenylmethoxy-3,3,5,5-tetra(propan-2-yl)-2,4,6,9-tetraoxa-3,5-disilabicyclo[6.2.1]undecan-10-yl]methyl acetate (PubChem CID 11093215) has the molecular formula C29H50O7SSi2 and a molecular weight of 598.95 g/mol. Its IUPAC name is [(1R,8S,10R,11S)-8-ethylsulfanyl-11-phenylmethoxy-3,3,5,5-tetra(propan-2-yl)-2,4,6,9-tetraoxa-3,5-disilabicyclo[6.2.1]undecan-10-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,8S,10R,11S)-8-ethylsulfanyl-11-phenylmethoxy-3,3,5,5-tetra(propan-2-yl)-2,4,6,9-tetraoxa-3,5-disilabicyclo[6.2.1]undecan-10-yl]methyl acetate
PubChem CID11093215
Molecular FormulaC29H50O7SSi2
Molecular Weight598.95 g/mol
Exact Mass598.28
IUPAC Name[(1R,8S,10R,11S)-8-ethylsulfanyl-11-phenylmethoxy-3,3,5,5-tetra(propan-2-yl)-2,4,6,9-tetraoxa-3,5-disilabicyclo[6.2.1]undecan-10-yl]methyl acetate
SMILESCCS[C@]12CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]([C@@H](COC(C)=O)O1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C29H50O7SSi2/c1-11-37-29-19-33-38(20(2)3,21(4)5)36-39(22(6)7,23(8)9)35-27(26(34-29)18-31-24(10)30)28(29)32-17-25-15-13-12-14-16-25/h12-16,20-23,26-28H,11,17-19H2,1-10H3/t26-,27-,28+,29+/m1/s1
InChIKeyKGBJYNYSSFYELV-GKQHHHCTSA-N
XLogP6.94
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.95
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,8S,10R,11S)-8-ethylsulfanyl-11-phenylmethoxy-3,3,5,5-tetra(propan-2-yl)-2,4,6,9-tetraoxa-3,5-disilabicyclo[6.2.1]undecan-10-yl]methyl acetate?
The IUPAC name of [(1R,8S,10R,11S)-8-ethylsulfanyl-11-phenylmethoxy-3,3,5,5-tetra(propan-2-yl)-2,4,6,9-tetraoxa-3,5-disilabicyclo[6.2.1]undecan-10-yl]methyl acetate (CID 11093215) is [(1R,8S,10R,11S)-8-ethylsulfanyl-11-phenylmethoxy-3,3,5,5-tetra(propan-2-yl)-2,4,6,9-tetraoxa-3,5-disilabicyclo[6.2.1]undecan-10-yl]methyl acetate.
What is the SMILES notation for [(1R,8S,10R,11S)-8-ethylsulfanyl-11-phenylmethoxy-3,3,5,5-tetra(propan-2-yl)-2,4,6,9-tetraoxa-3,5-disilabicyclo[6.2.1]undecan-10-yl]methyl acetate?
The canonical SMILES for [(1R,8S,10R,11S)-8-ethylsulfanyl-11-phenylmethoxy-3,3,5,5-tetra(propan-2-yl)-2,4,6,9-tetraoxa-3,5-disilabicyclo[6.2.1]undecan-10-yl]methyl acetate is CCS[C@]12CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]([C@@H](COC(C)=O)O1)[C@@H]2OCc1ccccc1.
What is the InChIKey of [(1R,8S,10R,11S)-8-ethylsulfanyl-11-phenylmethoxy-3,3,5,5-tetra(propan-2-yl)-2,4,6,9-tetraoxa-3,5-disilabicyclo[6.2.1]undecan-10-yl]methyl acetate?
The InChIKey is KGBJYNYSSFYELV-GKQHHHCTSA-N. The full InChI is InChI=1S/C29H50O7SSi2/c1-11-37-29-19-33-38(20(2)3,21(4)5)36-39(22(6)7,23(8)9)35-27(26(34-29)18-31-24(10)30)28(29)32-17-25-15-13-12-14-16-25/h12-16,20-23,26-28H,11,17-19H2,1-10H3/t26-,27-,28+,29+/m1/s1.
What are the key properties of [(1R,8S,10R,11S)-8-ethylsulfanyl-11-phenylmethoxy-3,3,5,5-tetra(propan-2-yl)-2,4,6,9-tetraoxa-3,5-disilabicyclo[6.2.1]undecan-10-yl]methyl acetate?
[(1R,8S,10R,11S)-8-ethylsulfanyl-11-phenylmethoxy-3,3,5,5-tetra(propan-2-yl)-2,4,6,9-tetraoxa-3,5-disilabicyclo[6.2.1]undecan-10-yl]methyl acetate has a molecular weight of 598.95 g/mol, XLogP of 6.94, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S,10R,11S)-8-ethylsulfanyl-11-phenylmethoxy-3,3,5,5-tetra(propan-2-yl)-2,4,6,9-tetraoxa-3,5-disilabicyclo[6.2.1]undecan-10-yl]methyl acetate is sourced from PubChem (CID 11093215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).