(1S,3S,5R,6S,8R,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-13-(2-phenylmethoxyethyl)-4,9,14,16-tetraoxatetracyclo[11.2.1.01,10.03,8]hexadecane-10,12-diol

C36H62O9Si2 — CID 177467656

IUPAC(1S,3S,5R,6S,8R,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-13-(2-phenylmethoxyethyl)-4,9,14,16-tetraoxatetracyclo[11.2.1.01,10.03,8]hexadecane-10,12-diol
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(C)O[C@@]2(C)C[C@@]34CO[C@@](CCOCc5ccccc5)(O3)[C@@H](O)CC4(O)O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H62O9Si2/c1-30(2,3)46(9,10)41-24-33(8)29(43-47(11,12)31(4,5)6)20-28-32(7,44-33)23-34-25-40-35(45-34,27(37)21-36(34,38)42-28)18-19-39-22-26-16-14-13-15-17-26/h13-17,27-29,37-38H,18-25H2,1-12H3/t27-,28+,29-,32-,33+,34-,35-,36?/m0/s1
InChIKeyRWBIXTDIFLQQOA-TUKKAPIQSA-N
MW695.06 g/mol
LogP6.67
Rot. Bonds10

About (1S,3S,5R,6S,8R,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-13-(2-phenylmethoxyethyl)-4,9,14,16-tetraoxatetracyclo[11.2.1.01,10.03,8]hexadecane-10,12-diol

(1S,3S,5R,6S,8R,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-13-(2-phenylmethoxyethyl)-4,9,14,16-tetraoxatetracyclo[11.2.1.01,10.03,8]hexadecane-10,12-diol (PubChem CID 177467656) has the molecular formula C36H62O9Si2 and a molecular weight of 695.06 g/mol. Its IUPAC name is (1S,3S,5R,6S,8R,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-13-(2-phenylmethoxyethyl)-4,9,14,16-tetraoxatetracyclo[11.2.1.01,10.03,8]hexadecane-10,12-diol.

Molecular Properties

Compound Name(1S,3S,5R,6S,8R,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-13-(2-phenylmethoxyethyl)-4,9,14,16-tetraoxatetracyclo[11.2.1.01,10.03,8]hexadecane-10,12-diol
PubChem CID177467656
Molecular FormulaC36H62O9Si2
Molecular Weight695.06 g/mol
Exact Mass694.39
IUPAC Name(1S,3S,5R,6S,8R,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-13-(2-phenylmethoxyethyl)-4,9,14,16-tetraoxatetracyclo[11.2.1.01,10.03,8]hexadecane-10,12-diol
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(C)O[C@@]2(C)C[C@@]34CO[C@@](CCOCc5ccccc5)(O3)[C@@H](O)CC4(O)O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H62O9Si2/c1-30(2,3)46(9,10)41-24-33(8)29(43-47(11,12)31(4,5)6)20-28-32(7,44-33)23-34-25-40-35(45-34,27(37)21-36(34,38)42-28)18-19-39-22-26-16-14-13-15-17-26/h13-17,27-29,37-38H,18-25H2,1-12H3/t27-,28+,29-,32-,33+,34-,35-,36?/m0/s1
InChIKeyRWBIXTDIFLQQOA-TUKKAPIQSA-N
XLogP6.67
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.06
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,3S,5R,6S,8R,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-13-(2-phenylmethoxyethyl)-4,9,14,16-tetraoxatetracyclo[11.2.1.01,10.03,8]hexadecane-10,12-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,6S,8R,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-13-(2-phenylmethoxyethyl)-4,9,14,16-tetraoxatetracyclo[11.2.1.01,10.03,8]hexadecane-10,12-diol?
The IUPAC name of (1S,3S,5R,6S,8R,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-13-(2-phenylmethoxyethyl)-4,9,14,16-tetraoxatetracyclo[11.2.1.01,10.03,8]hexadecane-10,12-diol (CID 177467656) is (1S,3S,5R,6S,8R,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-13-(2-phenylmethoxyethyl)-4,9,14,16-tetraoxatetracyclo[11.2.1.01,10.03,8]hexadecane-10,12-diol.
What is the SMILES notation for (1S,3S,5R,6S,8R,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-13-(2-phenylmethoxyethyl)-4,9,14,16-tetraoxatetracyclo[11.2.1.01,10.03,8]hexadecane-10,12-diol?
The canonical SMILES for (1S,3S,5R,6S,8R,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-13-(2-phenylmethoxyethyl)-4,9,14,16-tetraoxatetracyclo[11.2.1.01,10.03,8]hexadecane-10,12-diol is CC(C)(C)[Si](C)(C)OC[C@@]1(C)O[C@@]2(C)C[C@@]34CO[C@@](CCOCc5ccccc5)(O3)[C@@H](O)CC4(O)O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,3S,5R,6S,8R,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-13-(2-phenylmethoxyethyl)-4,9,14,16-tetraoxatetracyclo[11.2.1.01,10.03,8]hexadecane-10,12-diol?
The InChIKey is RWBIXTDIFLQQOA-TUKKAPIQSA-N. The full InChI is InChI=1S/C36H62O9Si2/c1-30(2,3)46(9,10)41-24-33(8)29(43-47(11,12)31(4,5)6)20-28-32(7,44-33)23-34-25-40-35(45-34,27(37)21-36(34,38)42-28)18-19-39-22-26-16-14-13-15-17-26/h13-17,27-29,37-38H,18-25H2,1-12H3/t27-,28+,29-,32-,33+,34-,35-,36?/m0/s1.
What are the key properties of (1S,3S,5R,6S,8R,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-13-(2-phenylmethoxyethyl)-4,9,14,16-tetraoxatetracyclo[11.2.1.01,10.03,8]hexadecane-10,12-diol?
(1S,3S,5R,6S,8R,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-13-(2-phenylmethoxyethyl)-4,9,14,16-tetraoxatetracyclo[11.2.1.01,10.03,8]hexadecane-10,12-diol has a molecular weight of 695.06 g/mol, XLogP of 6.67, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R,6S,8R,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-13-(2-phenylmethoxyethyl)-4,9,14,16-tetraoxatetracyclo[11.2.1.01,10.03,8]hexadecane-10,12-diol is sourced from PubChem (CID 177467656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).