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

C34H40O7 — CID 11734416

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

[(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] (3R)-3-methylpent-4-enoate (PubChem CID 11734416) has the molecular formula C34H40O7 and a molecular weight of 560.69 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] (3R)-3-methylpent-4-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] (3R)-3-methylpent-4-enoate
• PubChem CID: 11734416
• Molecular Formula: C34H40O7
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.28
• IUPAC Name: [(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] (3R)-3-methylpent-4-enoate
• SMILES: C=C[C@H](C)CC(=O)O[C@@H]1[C@@H](OC)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C34H40O7/c1-4-25(2)20-30(35)41-33-32(39-23-28-18-12-7-13-19-28)31(38-22-27-16-10-6-11-17-27)29(40-34(33)36-3)24-37-21-26-14-8-5-9-15-26/h4-19,25,29,31-34H,1,20-24H2,2-3H3/t25-,29+,31+,32-,33-,34-/m0/s1
• InChIKey: LESGUYBASHKMJT-MXQKJOJYSA-N
• XLogP: 5.87
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] (3R)-3-methylpent-4-enoate?

The IUPAC name of [(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] (3R)-3-methylpent-4-enoate (CID 11734416) is [(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] (3R)-3-methylpent-4-enoate.

What is the SMILES notation for [(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] (3R)-3-methylpent-4-enoate?

The canonical SMILES for [(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] (3R)-3-methylpent-4-enoate is C=C[C@H](C)CC(=O)O[C@@H]1[C@@H](OC)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of [(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] (3R)-3-methylpent-4-enoate?

The InChIKey is LESGUYBASHKMJT-MXQKJOJYSA-N. The full InChI is InChI=1S/C34H40O7/c1-4-25(2)20-30(35)41-33-32(39-23-28-18-12-7-13-19-28)31(38-22-27-16-10-6-11-17-27)29(40-34(33)36-3)24-37-21-26-14-8-5-9-15-26/h4-19,25,29,31-34H,1,20-24H2,2-3H3/t25-,29+,31+,32-,33-,34-/m0/s1.

What are the key properties of [(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] (3R)-3-methylpent-4-enoate?

[(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] (3R)-3-methylpent-4-enoate has a molecular weight of 560.69 g/mol, XLogP of 5.87, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] (3R)-3-methylpent-4-enoate is sourced from PubChem (CID 11734416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).