(1S,3R,5S,6R,8S,9S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-12,12-dimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-9-ol

C37H58O7Si2 — CID 134937175

IUPAC(1S,3R,5S,6R,8S,9S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-12,12-dimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-9-ol
SMILESCC1(C)OCC[C@@H]2O[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@H]3[C@H](O)[C@H]2O1
InChIInChI=1S/C37H58O7Si2/c1-35(2,3)45(9,10)44-30-25-31-33(32(38)34-29(41-31)21-23-39-37(7,8)43-34)42-28(30)22-24-40-46(36(4,5)6,26-17-13-11-14-18-26)27-19-15-12-16-20-27/h11-20,28-34,38H,21-25H2,1-10H3/t28-,29+,30+,31-,32+,33-,34+/m1/s1
InChIKeyCSWOEADQNPQICW-NJOUYUIJSA-N
MW671.04 g/mol
LogP6.17
Rot. Bonds8

About (1S,3R,5S,6R,8S,9S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-12,12-dimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-9-ol

(1S,3R,5S,6R,8S,9S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-12,12-dimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-9-ol (PubChem CID 134937175) has the molecular formula C37H58O7Si2 and a molecular weight of 671.04 g/mol. Its IUPAC name is (1S,3R,5S,6R,8S,9S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-12,12-dimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-9-ol.

Molecular Properties

Compound Name(1S,3R,5S,6R,8S,9S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-12,12-dimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-9-ol
PubChem CID134937175
Molecular FormulaC37H58O7Si2
Molecular Weight671.04 g/mol
Exact Mass670.37
IUPAC Name(1S,3R,5S,6R,8S,9S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-12,12-dimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-9-ol
SMILESCC1(C)OCC[C@@H]2O[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@H]3[C@H](O)[C@H]2O1
InChIInChI=1S/C37H58O7Si2/c1-35(2,3)45(9,10)44-30-25-31-33(32(38)34-29(41-31)21-23-39-37(7,8)43-34)42-28(30)22-24-40-46(36(4,5)6,26-17-13-11-14-18-26)27-19-15-12-16-20-27/h11-20,28-34,38H,21-25H2,1-10H3/t28-,29+,30+,31-,32+,33-,34+/m1/s1
InChIKeyCSWOEADQNPQICW-NJOUYUIJSA-N
XLogP6.17
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.04
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,3R,5S,6R,8S,9S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-12,12-dimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,6R,8S,9S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-12,12-dimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-9-ol?
The IUPAC name of (1S,3R,5S,6R,8S,9S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-12,12-dimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-9-ol (CID 134937175) is (1S,3R,5S,6R,8S,9S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-12,12-dimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-9-ol.
What is the SMILES notation for (1S,3R,5S,6R,8S,9S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-12,12-dimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-9-ol?
The canonical SMILES for (1S,3R,5S,6R,8S,9S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-12,12-dimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-9-ol is CC1(C)OCC[C@@H]2O[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@H]3[C@H](O)[C@H]2O1.
What is the InChIKey of (1S,3R,5S,6R,8S,9S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-12,12-dimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-9-ol?
The InChIKey is CSWOEADQNPQICW-NJOUYUIJSA-N. The full InChI is InChI=1S/C37H58O7Si2/c1-35(2,3)45(9,10)44-30-25-31-33(32(38)34-29(41-31)21-23-39-37(7,8)43-34)42-28(30)22-24-40-46(36(4,5)6,26-17-13-11-14-18-26)27-19-15-12-16-20-27/h11-20,28-34,38H,21-25H2,1-10H3/t28-,29+,30+,31-,32+,33-,34+/m1/s1.
What are the key properties of (1S,3R,5S,6R,8S,9S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-12,12-dimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-9-ol?
(1S,3R,5S,6R,8S,9S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-12,12-dimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-9-ol has a molecular weight of 671.04 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,6R,8S,9S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-12,12-dimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-9-ol is sourced from PubChem (CID 134937175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).