[(2R,3R,4R,5S,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl dihydrogen phosphate

C44H46ClO10P — CID 155346428

About [(2R,3R,4R,5S,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl dihydrogen phosphate

[(2R,3R,4R,5S,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl dihydrogen phosphate (PubChem CID 155346428) has the molecular formula C44H46ClO10P and a molecular weight of 801.27 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 155346428
• Molecular Formula: C44H46ClO10P
• Molecular Weight: 801.27 g/mol
• Exact Mass: 800.25
• IUPAC Name: [(2R,3R,4R,5S,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl dihydrogen phosphate
• SMILES: O=P(O)(O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC4CCOC4)cc3)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C44H46ClO10P/c45-39-21-18-35(25-36(39)24-31-16-19-37(20-17-31)54-38-22-23-49-29-38)41-43(51-27-33-12-6-2-7-13-33)44(52-28-34-14-8-3-9-15-34)42(40(55-41)30-53-56(46,47)48)50-26-32-10-4-1-5-11-32/h1-21,25,38,40-44H,22-24,26-30H2,(H2,46,47,48)/t38?,40-,41+,42-,43?,44+/m1/s1
• InChIKey: IKEHDLINPBXBDC-VGLGHIAXSA-N
• XLogP: 8.40
• TPSA: 122.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.27
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5S,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl dihydrogen phosphate (CID 155346428) is [(2R,3R,4R,5S,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3R,4R,5S,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC4CCOC4)cc3)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of [(2R,3R,4R,5S,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl dihydrogen phosphate?

The InChIKey is IKEHDLINPBXBDC-VGLGHIAXSA-N. The full InChI is InChI=1S/C44H46ClO10P/c45-39-21-18-35(25-36(39)24-31-16-19-37(20-17-31)54-38-22-23-49-29-38)41-43(51-27-33-12-6-2-7-13-33)44(52-28-34-14-8-3-9-15-34)42(40(55-41)30-53-56(46,47)48)50-26-32-10-4-1-5-11-32/h1-21,25,38,40-44H,22-24,26-30H2,(H2,46,47,48)/t38?,40-,41+,42-,43?,44+/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl dihydrogen phosphate?

[(2R,3R,4R,5S,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl dihydrogen phosphate has a molecular weight of 801.27 g/mol, XLogP of 8.40, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 155346428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).