(2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol

C24H29ClO5 — CID 131968370

About (2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol

(2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 131968370) has the molecular formula C24H29ClO5 and a molecular weight of 432.94 g/mol. Its IUPAC name is (2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

• Compound Name: (2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
• PubChem CID: 131968370
• Molecular Formula: C24H29ClO5
• Molecular Weight: 432.94 g/mol
• Exact Mass: 432.17
• IUPAC Name: (2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
• SMILES: CC1(COc2ccc(Cc3cc([C@H]4C[C@@H](O)C[C@@H](CO)O4)ccc3Cl)cc2)COC1
• InChI: InChI=1S/C24H29ClO5/c1-24(13-28-14-24)15-29-20-5-2-16(3-6-20)8-18-9-17(4-7-22(18)25)23-11-19(27)10-21(12-26)30-23/h2-7,9,19,21,23,26-27H,8,10-15H2,1H3/t19-,21-,23+/m0/s1
• InChIKey: SKHRYIGSQKKNCK-IEIRFRATSA-N
• XLogP: 3.92
• TPSA: 68.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.94
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?

The IUPAC name of (2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol (CID 131968370) is (2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol.

What is the SMILES notation for (2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?

The canonical SMILES for (2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol is CC1(COc2ccc(Cc3cc([C@H]4C[C@@H](O)C[C@@H](CO)O4)ccc3Cl)cc2)COC1.

What is the InChIKey of (2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?

The InChIKey is SKHRYIGSQKKNCK-IEIRFRATSA-N. The full InChI is InChI=1S/C24H29ClO5/c1-24(13-28-14-24)15-29-20-5-2-16(3-6-20)8-18-9-17(4-7-22(18)25)23-11-19(27)10-21(12-26)30-23/h2-7,9,19,21,23,26-27H,8,10-15H2,1H3/t19-,21-,23+/m0/s1.

What are the key properties of (2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?

(2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 432.94 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 131968370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).