2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol

C49H48O6 — CID 134498396

About 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol

2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol (PubChem CID 134498396) has the molecular formula C49H48O6 and a molecular weight of 732.92 g/mol. Its IUPAC name is 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol.

Molecular Properties

• Compound Name: 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
• PubChem CID: 134498396
• Molecular Formula: C49H48O6
• Molecular Weight: 732.92 g/mol
• Exact Mass: 732.35
• IUPAC Name: 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
• SMILES: Oc1ccc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1Cc1ccc2c(c1)CC2
• InChI: InChI=1S/C49H48O6/c50-44-26-25-42(29-43(44)28-39-21-22-40-23-24-41(40)27-39)46-48(53-32-37-17-9-3-10-18-37)49(54-33-38-19-11-4-12-20-38)47(52-31-36-15-7-2-8-16-36)45(55-46)34-51-30-35-13-5-1-6-14-35/h1-22,25-27,29,45-50H,23-24,28,30-34H2/t45-,46+,47-,48+,49+/m1/s1
• InChIKey: VSSTZMPFYZPDHK-WXOBWUEKSA-N
• XLogP: 9.49
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.92
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol?

The IUPAC name of 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol (CID 134498396) is 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol.

What is the SMILES notation for 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol?

The canonical SMILES for 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol is Oc1ccc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1Cc1ccc2c(c1)CC2.

What is the InChIKey of 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol?

The InChIKey is VSSTZMPFYZPDHK-WXOBWUEKSA-N. The full InChI is InChI=1S/C49H48O6/c50-44-26-25-42(29-43(44)28-39-21-22-40-23-24-41(40)27-39)46-48(53-32-37-17-9-3-10-18-37)49(54-33-38-19-11-4-12-20-38)47(52-31-36-15-7-2-8-16-36)45(55-46)34-51-30-35-13-5-1-6-14-35/h1-22,25-27,29,45-50H,23-24,28,30-34H2/t45-,46+,47-,48+,49+/m1/s1.

What are the key properties of 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol?

2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol has a molecular weight of 732.92 g/mol, XLogP of 9.49, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol is sourced from PubChem (CID 134498396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).