2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol

C26H33ClO5 — CID 77424294

About 2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol

2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 77424294) has the molecular formula C26H33ClO5 and a molecular weight of 461.00 g/mol. Its IUPAC name is 2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

• Compound Name: 2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
• PubChem CID: 77424294
• Molecular Formula: C26H33ClO5
• Molecular Weight: 461.00 g/mol
• Exact Mass: 460.20
• IUPAC Name: 2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
• SMILES: COCC1(Oc2ccc(Cc3cc(C4CC(O)CC(CO)O4)ccc3Cl)cc2)CCCC1
• InChI: InChI=1S/C26H33ClO5/c1-30-17-26(10-2-3-11-26)32-22-7-4-18(5-8-22)12-20-13-19(6-9-24(20)27)25-15-21(29)14-23(16-28)31-25/h4-9,13,21,23,25,28-29H,2-3,10-12,14-17H2,1H3
• InChIKey: HDKXLPYNXUHCHO-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 68.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.00
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?

The IUPAC name of 2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol (CID 77424294) is 2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol.

What is the SMILES notation for 2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?

The canonical SMILES for 2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol is COCC1(Oc2ccc(Cc3cc(C4CC(O)CC(CO)O4)ccc3Cl)cc2)CCCC1.

What is the InChIKey of 2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?

The InChIKey is HDKXLPYNXUHCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClO5/c1-30-17-26(10-2-3-11-26)32-22-7-4-18(5-8-22)12-20-13-19(6-9-24(20)27)25-15-21(29)14-23(16-28)31-25/h4-9,13,21,23,25,28-29H,2-3,10-12,14-17H2,1H3.

What are the key properties of 2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?

2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 461.00 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 77424294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).