dimethyl 2-[(2R,5S)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanedioate

C33H38O9 — CID 134833602

IUPACdimethyl 2-[(2R,5S)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)O[C@H]1OC
InChIInChI=1S/C33H38O9/c1-36-31(34)28(32(35)37-2)27-30(41-21-25-17-11-6-12-18-25)29(40-20-24-15-9-5-10-16-24)26(42-33(27)38-3)22-39-19-23-13-7-4-8-14-23/h4-18,26-30,33H,19-22H2,1-3H3/t26?,27?,29-,30?,33-/m1/s1
InChIKeyCCHMDSBUKXRWOP-IGBNYOGYSA-N
MW578.66 g/mol
LogP4.32
Rot. Bonds14

About dimethyl 2-[(2R,5S)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanedioate

dimethyl 2-[(2R,5S)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanedioate (PubChem CID 134833602) has the molecular formula C33H38O9 and a molecular weight of 578.66 g/mol. Its IUPAC name is dimethyl 2-[(2R,5S)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2R,5S)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanedioate
PubChem CID134833602
Molecular FormulaC33H38O9
Molecular Weight578.66 g/mol
Exact Mass578.25
IUPAC Namedimethyl 2-[(2R,5S)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)O[C@H]1OC
InChIInChI=1S/C33H38O9/c1-36-31(34)28(32(35)37-2)27-30(41-21-25-17-11-6-12-18-25)29(40-20-24-15-9-5-10-16-24)26(42-33(27)38-3)22-39-19-23-13-7-4-8-14-23/h4-18,26-30,33H,19-22H2,1-3H3/t26?,27?,29-,30?,33-/m1/s1
InChIKeyCCHMDSBUKXRWOP-IGBNYOGYSA-N
XLogP4.32
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.66
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2R,5S)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(2R,5S)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanedioate (CID 134833602) is dimethyl 2-[(2R,5S)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2R,5S)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(2R,5S)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanedioate is COC(=O)C(C(=O)OC)C1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)O[C@H]1OC.
What is the InChIKey of dimethyl 2-[(2R,5S)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanedioate?
The InChIKey is CCHMDSBUKXRWOP-IGBNYOGYSA-N. The full InChI is InChI=1S/C33H38O9/c1-36-31(34)28(32(35)37-2)27-30(41-21-25-17-11-6-12-18-25)29(40-20-24-15-9-5-10-16-24)26(42-33(27)38-3)22-39-19-23-13-7-4-8-14-23/h4-18,26-30,33H,19-22H2,1-3H3/t26?,27?,29-,30?,33-/m1/s1.
What are the key properties of dimethyl 2-[(2R,5S)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanedioate?
dimethyl 2-[(2R,5S)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanedioate has a molecular weight of 578.66 g/mol, XLogP of 4.32, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2R,5S)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanedioate is sourced from PubChem (CID 134833602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).