[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate

C44H56O12 — CID 135009730

IUPAC[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate
SMILESCC1(C)OC2C3OC(C)(C)O[C@H]3C(CO[C@@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)C(OCc4ccccc4)C3OC(=O)C(C)(C)C)O[C@@H]2O1
InChIInChI=1S/C44H56O12/c1-42(2,3)41(45)52-37-35(48-25-30-21-15-10-16-22-30)33(47-24-29-19-13-9-14-20-29)31(26-46-23-28-17-11-8-12-18-28)50-39(37)49-27-32-34-36(54-43(4,5)53-34)38-40(51-32)56-44(6,7)55-38/h8-22,31-40H,23-27H2,1-7H3/t31?,32?,33-,34+,35?,36?,37?,38?,39-,40-/m1/s1
InChIKeyWVWPZTPVNWDRBI-KSFYHAMOSA-N
MW776.92 g/mol
LogP6.47
Rot. Bonds14

About [(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate

[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 135009730) has the molecular formula C44H56O12 and a molecular weight of 776.92 g/mol. Its IUPAC name is [(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate
PubChem CID135009730
Molecular FormulaC44H56O12
Molecular Weight776.92 g/mol
Exact Mass776.38
IUPAC Name[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate
SMILESCC1(C)OC2C3OC(C)(C)O[C@H]3C(CO[C@@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)C(OCc4ccccc4)C3OC(=O)C(C)(C)C)O[C@@H]2O1
InChIInChI=1S/C44H56O12/c1-42(2,3)41(45)52-37-35(48-25-30-21-15-10-16-22-30)33(47-24-29-19-13-9-14-20-29)31(26-46-23-28-17-11-8-12-18-28)50-39(37)49-27-32-34-36(54-43(4,5)53-34)38-40(51-32)56-44(6,7)55-38/h8-22,31-40H,23-27H2,1-7H3/t31?,32?,33-,34+,35?,36?,37?,38?,39-,40-/m1/s1
InChIKeyWVWPZTPVNWDRBI-KSFYHAMOSA-N
XLogP6.47
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.92
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Related Compounds

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CID 2882578
[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(prop-2-enoxycarbonyloxy)-6-(trityloxymethyl)oxan-4-yl] prop-2-enyl carbonate
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methyl (1S,4aS,7aS)-7-(phenylmethoxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 162667314
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[(2S,3S,4S,5R,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 44440775
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CID 46933696
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CID 156017808
(3R,4S,5R,6R)-2-but-2-ynoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
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CID 156021820
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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate (CID 135009730) is [(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate is CC1(C)OC2C3OC(C)(C)O[C@H]3C(CO[C@@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)C(OCc4ccccc4)C3OC(=O)C(C)(C)C)O[C@@H]2O1.
What is the InChIKey of [(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is WVWPZTPVNWDRBI-KSFYHAMOSA-N. The full InChI is InChI=1S/C44H56O12/c1-42(2,3)41(45)52-37-35(48-25-30-21-15-10-16-22-30)33(47-24-29-19-13-9-14-20-29)31(26-46-23-28-17-11-8-12-18-28)50-39(37)49-27-32-34-36(54-43(4,5)53-34)38-40(51-32)56-44(6,7)55-38/h8-22,31-40H,23-27H2,1-7H3/t31?,32?,33-,34+,35?,36?,37?,38?,39-,40-/m1/s1.
What are the key properties of [(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate?
[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 776.92 g/mol, XLogP of 6.47, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 135009730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).