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

C45H58O11 — CID 58859628

IUPAC[(4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2S,6S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate
SMILESCC1(C)OC2CC(COC3OC(COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OC(=O)C(C)(C)C)[C@@H]3OC(C)(C)O[C@@H]3C2O1
InChIInChI=1S/C45H58O11/c1-43(2,3)42(46)52-40-38(49-26-31-21-15-10-16-22-31)36(48-25-30-19-13-9-14-20-30)34(28-47-24-29-17-11-8-12-18-29)51-41(40)50-27-32-23-33-37(55-44(4,5)53-33)39-35(32)54-45(6,7)56-39/h8-22,32-41H,23-28H2,1-7H3/t32?,33?,34?,35-,36-,37?,38-,39-,40?,41?/m0/s1
InChIKeyIAIXOLHYHHOVTN-HCLHNUIWSA-N
MW774.95 g/mol
LogP7.13
Rot. Bonds14

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

[(4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2S,6S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 58859628) has the molecular formula C45H58O11 and a molecular weight of 774.95 g/mol. Its IUPAC name is [(4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2S,6S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2S,6S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate
PubChem CID58859628
Molecular FormulaC45H58O11
Molecular Weight774.95 g/mol
Exact Mass774.40
IUPAC Name[(4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2S,6S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate
SMILESCC1(C)OC2CC(COC3OC(COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OC(=O)C(C)(C)C)[C@@H]3OC(C)(C)O[C@@H]3C2O1
InChIInChI=1S/C45H58O11/c1-43(2,3)42(46)52-40-38(49-26-31-21-15-10-16-22-31)36(48-25-30-19-13-9-14-20-30)34(28-47-24-29-17-11-8-12-18-29)51-41(40)50-27-32-23-33-37(55-44(4,5)53-33)39-35(32)54-45(6,7)56-39/h8-22,32-41H,23-28H2,1-7H3/t32?,33?,34?,35-,36-,37?,38-,39-,40?,41?/m0/s1
InChIKeyIAIXOLHYHHOVTN-HCLHNUIWSA-N
XLogP7.13
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.95
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2S,6S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2S,6S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate (CID 58859628) is [(4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2S,6S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2S,6S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2S,6S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate is CC1(C)OC2CC(COC3OC(COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OC(=O)C(C)(C)C)[C@@H]3OC(C)(C)O[C@@H]3C2O1.
What is the InChIKey of [(4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2S,6S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is IAIXOLHYHHOVTN-HCLHNUIWSA-N. The full InChI is InChI=1S/C45H58O11/c1-43(2,3)42(46)52-40-38(49-26-31-21-15-10-16-22-31)36(48-25-30-19-13-9-14-20-30)34(28-47-24-29-17-11-8-12-18-29)51-41(40)50-27-32-23-33-37(55-44(4,5)53-33)39-35(32)54-45(6,7)56-39/h8-22,32-41H,23-28H2,1-7H3/t32?,33?,34?,35-,36-,37?,38-,39-,40?,41?/m0/s1.
What are the key properties of [(4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2S,6S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate?
[(4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2S,6S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 774.95 g/mol, XLogP of 7.13, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2S,6S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]methoxy]oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58859628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).