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

C52H54O10 — CID 162667314

IUPACmethyl (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
SMILESCOC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]2C(COCc3ccccc3)=CC[C@H]12
InChIInChI=1S/C52H54O10/c1-54-50(53)44-35-60-51(46-42(27-28-43(44)46)34-55-29-37-17-7-2-8-18-37)62-52-49(59-33-41-25-15-6-16-26-41)48(58-32-40-23-13-5-14-24-40)47(57-31-39-21-11-4-12-22-39)45(61-52)36-56-30-38-19-9-3-10-20-38/h2-27,35,43,45-49,51-52H,28-34,36H2,1H3/t43-,45-,46-,47-,48+,49-,51+,52+/m1/s1
InChIKeyMZQXKOVJGZDJGK-OKKCLMDRSA-N
MW838.99 g/mol
LogP8.89
Rot. Bonds20

About 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

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 (PubChem CID 162667314) has the molecular formula C52H54O10 and a molecular weight of 838.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID162667314
Molecular FormulaC52H54O10
Molecular Weight838.99 g/mol
Exact Mass838.37
IUPAC Namemethyl (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
SMILESCOC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]2C(COCc3ccccc3)=CC[C@H]12
InChIInChI=1S/C52H54O10/c1-54-50(53)44-35-60-51(46-42(27-28-43(44)46)34-55-29-37-17-7-2-8-18-37)62-52-49(59-33-41-25-15-6-16-26-41)48(58-32-40-23-13-5-14-24-40)47(57-31-39-21-11-4-12-22-39)45(61-52)36-56-30-38-19-9-3-10-20-38/h2-27,35,43,45-49,51-52H,28-34,36H2,1H3/t43-,45-,46-,47-,48+,49-,51+,52+/m1/s1
InChIKeyMZQXKOVJGZDJGK-OKKCLMDRSA-N
XLogP8.89
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.99
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]2C(COCc3ccccc3)=CC[C@H]12.
What is the InChIKey of 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?
The InChIKey is MZQXKOVJGZDJGK-OKKCLMDRSA-N. The full InChI is InChI=1S/C52H54O10/c1-54-50(53)44-35-60-51(46-42(27-28-43(44)46)34-55-29-37-17-7-2-8-18-37)62-52-49(59-33-41-25-15-6-16-26-41)48(58-32-40-23-13-5-14-24-40)47(57-31-39-21-11-4-12-22-39)45(61-52)36-56-30-38-19-9-3-10-20-38/h2-27,35,43,45-49,51-52H,28-34,36H2,1H3/t43-,45-,46-,47-,48+,49-,51+,52+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 838.99 g/mol, XLogP of 8.89, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162667314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).