(2R,3R,4S,5S,6R)-2-[(2S)-2,3-di(tetradecoxy)propoxy]-3,5-bis(phenylmethoxy)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxane

C57H94O8 — CID 131723888

About (2R,3R,4S,5S,6R)-2-[(2S)-2,3-di(tetradecoxy)propoxy]-3,5-bis(phenylmethoxy)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxane

(2R,3R,4S,5S,6R)-2-[(2S)-2,3-di(tetradecoxy)propoxy]-3,5-bis(phenylmethoxy)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxane (PubChem CID 131723888) has the molecular formula C57H94O8 and a molecular weight of 907.37 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2S)-2,3-di(tetradecoxy)propoxy]-3,5-bis(phenylmethoxy)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxane.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(2S)-2,3-di(tetradecoxy)propoxy]-3,5-bis(phenylmethoxy)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxane
• PubChem CID: 131723888
• Molecular Formula: C57H94O8
• Molecular Weight: 907.37 g/mol
• Exact Mass: 906.69
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2S)-2,3-di(tetradecoxy)propoxy]-3,5-bis(phenylmethoxy)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxane
• SMILES: C=CCOC[C@H]1O[C@@H](OC[C@H](COCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC)[C@H](OCc2ccccc2)[C@@H](OCC=C)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C57H94O8/c1-5-9-11-13-15-17-19-21-23-25-27-35-43-59-47-52(60-44-36-28-26-24-22-20-18-16-14-12-10-6-2)48-64-57-56(63-46-51-39-33-30-34-40-51)55(61-42-8-4)54(53(65-57)49-58-41-7-3)62-45-50-37-31-29-32-38-50/h7-8,29-34,37-40,52-57H,3-6,9-28,35-36,41-49H2,1-2H3/t52-,53+,54-,55-,56+,57+/m0/s1
• InChIKey: MXIGPQUZIRCARC-QLXAMQJGSA-N
• XLogP: 14.48
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 45
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.37
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2S)-2,3-di(tetradecoxy)propoxy]-3,5-bis(phenylmethoxy)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxane?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2S)-2,3-di(tetradecoxy)propoxy]-3,5-bis(phenylmethoxy)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxane (CID 131723888) is (2R,3R,4S,5S,6R)-2-[(2S)-2,3-di(tetradecoxy)propoxy]-3,5-bis(phenylmethoxy)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxane.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2S)-2,3-di(tetradecoxy)propoxy]-3,5-bis(phenylmethoxy)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxane?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2S)-2,3-di(tetradecoxy)propoxy]-3,5-bis(phenylmethoxy)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxane is C=CCOC[C@H]1O[C@@H](OC[C@H](COCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC)[C@H](OCc2ccccc2)[C@@H](OCC=C)[C@H]1OCc1ccccc1.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2S)-2,3-di(tetradecoxy)propoxy]-3,5-bis(phenylmethoxy)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxane?

The InChIKey is MXIGPQUZIRCARC-QLXAMQJGSA-N. The full InChI is InChI=1S/C57H94O8/c1-5-9-11-13-15-17-19-21-23-25-27-35-43-59-47-52(60-44-36-28-26-24-22-20-18-16-14-12-10-6-2)48-64-57-56(63-46-51-39-33-30-34-40-51)55(61-42-8-4)54(53(65-57)49-58-41-7-3)62-45-50-37-31-29-32-38-50/h7-8,29-34,37-40,52-57H,3-6,9-28,35-36,41-49H2,1-2H3/t52-,53+,54-,55-,56+,57+/m0/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[(2S)-2,3-di(tetradecoxy)propoxy]-3,5-bis(phenylmethoxy)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxane?

(2R,3R,4S,5S,6R)-2-[(2S)-2,3-di(tetradecoxy)propoxy]-3,5-bis(phenylmethoxy)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxane has a molecular weight of 907.37 g/mol, XLogP of 14.48, 45 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(2S)-2,3-di(tetradecoxy)propoxy]-3,5-bis(phenylmethoxy)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxane is sourced from PubChem (CID 131723888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).