(2S,3R,4R,5S,6R)-2-[4-chloro-2-(2-cyclopentyloxyethoxy)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C28H37ClO7 — CID 25169246

About (2S,3R,4R,5S,6R)-2-[4-chloro-2-(2-cyclopentyloxyethoxy)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-2-(2-cyclopentyloxyethoxy)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 25169246) has the molecular formula C28H37ClO7 and a molecular weight of 521.05 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-2-(2-cyclopentyloxyethoxy)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-2-[4-chloro-2-(2-cyclopentyloxyethoxy)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 25169246
• Molecular Formula: C28H37ClO7
• Molecular Weight: 521.05 g/mol
• Exact Mass: 520.22
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[4-chloro-2-(2-cyclopentyloxyethoxy)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OCCOC3CCCC3)cc2Cl)cc1
• InChI: InChI=1S/C28H37ClO7/c1-2-17-7-9-18(10-8-17)13-19-14-21(28-27(33)26(32)25(31)24(16-30)36-28)23(15-22(19)29)35-12-11-34-20-5-3-4-6-20/h7-10,14-15,20,24-28,30-33H,2-6,11-13,16H2,1H3/t24-,25-,26+,27-,28+/m1/s1
• InChIKey: QZOFSMLLKMBPFN-DFLSAPQXSA-N
• XLogP: 3.35
• TPSA: 108.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.05
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-2-(2-cyclopentyloxyethoxy)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-2-(2-cyclopentyloxyethoxy)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 25169246) is (2S,3R,4R,5S,6R)-2-[4-chloro-2-(2-cyclopentyloxyethoxy)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-2-(2-cyclopentyloxyethoxy)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-2-(2-cyclopentyloxyethoxy)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OCCOC3CCCC3)cc2Cl)cc1.

What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-2-(2-cyclopentyloxyethoxy)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is QZOFSMLLKMBPFN-DFLSAPQXSA-N. The full InChI is InChI=1S/C28H37ClO7/c1-2-17-7-9-18(10-8-17)13-19-14-21(28-27(33)26(32)25(31)24(16-30)36-28)23(15-22(19)29)35-12-11-34-20-5-3-4-6-20/h7-10,14-15,20,24-28,30-33H,2-6,11-13,16H2,1H3/t24-,25-,26+,27-,28+/m1/s1.

What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-2-(2-cyclopentyloxyethoxy)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4R,5S,6R)-2-[4-chloro-2-(2-cyclopentyloxyethoxy)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 521.05 g/mol, XLogP of 3.35, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-2-[4-chloro-2-(2-cyclopentyloxyethoxy)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 25169246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).