2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzaldehyde

C35H35ClO5 — CID 58242570

About 2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzaldehyde

2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzaldehyde (PubChem CID 58242570) has the molecular formula C35H35ClO5 and a molecular weight of 571.11 g/mol. Its IUPAC name is 2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzaldehyde.

Molecular Properties

• Compound Name: 2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzaldehyde
• PubChem CID: 58242570
• Molecular Formula: C35H35ClO5
• Molecular Weight: 571.11 g/mol
• Exact Mass: 570.22
• IUPAC Name: 2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzaldehyde
• SMILES: CC[C@H]1O[C@@H](c2ccc(Cl)c(C=O)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C35H35ClO5/c1-2-31-33(38-22-25-12-6-3-7-13-25)35(40-24-27-16-10-5-11-17-27)34(39-23-26-14-8-4-9-15-26)32(41-31)28-18-19-30(36)29(20-28)21-37/h3-21,31-35H,2,22-24H2,1H3/t31-,32+,33-,34?,35+/m1/s1
• InChIKey: ZJBRFAXOPJFVSS-VHMVDCLJSA-N
• XLogP: 7.76
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.11
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzaldehyde?

The IUPAC name of 2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzaldehyde (CID 58242570) is 2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzaldehyde.

What is the SMILES notation for 2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzaldehyde?

The canonical SMILES for 2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzaldehyde is CC[C@H]1O[C@@H](c2ccc(Cl)c(C=O)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of 2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzaldehyde?

The InChIKey is ZJBRFAXOPJFVSS-VHMVDCLJSA-N. The full InChI is InChI=1S/C35H35ClO5/c1-2-31-33(38-22-25-12-6-3-7-13-25)35(40-24-27-16-10-5-11-17-27)34(39-23-26-14-8-4-9-15-26)32(41-31)28-18-19-30(36)29(20-28)21-37/h3-21,31-35H,2,22-24H2,1H3/t31-,32+,33-,34?,35+/m1/s1.

What are the key properties of 2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzaldehyde?

2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzaldehyde has a molecular weight of 571.11 g/mol, XLogP of 7.76, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzaldehyde is sourced from PubChem (CID 58242570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).