(6R,9S)-4,4,11,11-tetramethyl-8-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C46H54O11 — CID 135035666

IUPAC(6R,9S)-4,4,11,11-tetramethyl-8-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)OC2C3OC(C)(C)O[C@H]3C(CO[C@H]3OC(COCc4ccccc4)[C@H](OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)O[C@@H]2O1
InChIInChI=1S/C46H54O11/c1-45(2)54-38-36(53-44-42(40(38)55-45)56-46(3,4)57-44)30-51-43-41(50-28-34-23-15-8-16-24-34)39(49-27-33-21-13-7-14-22-33)37(48-26-32-19-11-6-12-20-32)35(52-43)29-47-25-31-17-9-5-10-18-31/h5-24,35-44H,25-30H2,1-4H3/t35?,36?,37-,38-,39?,40?,41?,42?,43-,44+/m0/s1
InChIKeyXIBZGKIHGHEEHR-WGGGVWDASA-N
MW782.93 g/mol
LogP7.10
Rot. Bonds16

About (6R,9S)-4,4,11,11-tetramethyl-8-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(6R,9S)-4,4,11,11-tetramethyl-8-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 135035666) has the molecular formula C46H54O11 and a molecular weight of 782.93 g/mol. Its IUPAC name is (6R,9S)-4,4,11,11-tetramethyl-8-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(6R,9S)-4,4,11,11-tetramethyl-8-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID135035666
Molecular FormulaC46H54O11
Molecular Weight782.93 g/mol
Exact Mass782.37
IUPAC Name(6R,9S)-4,4,11,11-tetramethyl-8-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)OC2C3OC(C)(C)O[C@H]3C(CO[C@H]3OC(COCc4ccccc4)[C@H](OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)O[C@@H]2O1
InChIInChI=1S/C46H54O11/c1-45(2)54-38-36(53-44-42(40(38)55-45)56-46(3,4)57-44)30-51-43-41(50-28-34-23-15-8-16-24-34)39(49-27-33-21-13-7-14-22-33)37(48-26-32-19-11-6-12-20-32)35(52-43)29-47-25-31-17-9-5-10-18-31/h5-24,35-44H,25-30H2,1-4H3/t35?,36?,37-,38-,39?,40?,41?,42?,43-,44+/m0/s1
InChIKeyXIBZGKIHGHEEHR-WGGGVWDASA-N
XLogP7.10
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.93
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (6R,9S)-4,4,11,11-tetramethyl-8-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,9S)-4,4,11,11-tetramethyl-8-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (6R,9S)-4,4,11,11-tetramethyl-8-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 135035666) is (6R,9S)-4,4,11,11-tetramethyl-8-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (6R,9S)-4,4,11,11-tetramethyl-8-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (6R,9S)-4,4,11,11-tetramethyl-8-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CC1(C)OC2C3OC(C)(C)O[C@H]3C(CO[C@H]3OC(COCc4ccccc4)[C@H](OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)O[C@@H]2O1.
What is the InChIKey of (6R,9S)-4,4,11,11-tetramethyl-8-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is XIBZGKIHGHEEHR-WGGGVWDASA-N. The full InChI is InChI=1S/C46H54O11/c1-45(2)54-38-36(53-44-42(40(38)55-45)56-46(3,4)57-44)30-51-43-41(50-28-34-23-15-8-16-24-34)39(49-27-33-21-13-7-14-22-33)37(48-26-32-19-11-6-12-20-32)35(52-43)29-47-25-31-17-9-5-10-18-31/h5-24,35-44H,25-30H2,1-4H3/t35?,36?,37-,38-,39?,40?,41?,42?,43-,44+/m0/s1.
What are the key properties of (6R,9S)-4,4,11,11-tetramethyl-8-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(6R,9S)-4,4,11,11-tetramethyl-8-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 782.93 g/mol, XLogP of 7.10, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-4,4,11,11-tetramethyl-8-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 135035666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).