(4S)-6-chloro-1'-[(2R)-2-hydroxy-2-phenylethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

C22H26ClNO3 — CID 51501944

About (4S)-6-chloro-1'-[(2R)-2-hydroxy-2-phenylethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

(4S)-6-chloro-1'-[(2R)-2-hydroxy-2-phenylethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (PubChem CID 51501944) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is (4S)-6-chloro-1'-[(2R)-2-hydroxy-2-phenylethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.

Molecular Properties

• Compound Name: (4S)-6-chloro-1'-[(2R)-2-hydroxy-2-phenylethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
• PubChem CID: 51501944
• Molecular Formula: C22H26ClNO3
• Molecular Weight: 387.91 g/mol
• Exact Mass: 387.16
• IUPAC Name: (4S)-6-chloro-1'-[(2R)-2-hydroxy-2-phenylethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
• SMILES: Cc1cc2c(cc1Cl)[C@@H](O)CC1(CCN(C[C@H](O)c3ccccc3)CC1)O2
• InChI: InChI=1S/C22H26ClNO3/c1-15-11-21-17(12-18(15)23)19(25)13-22(27-21)7-9-24(10-8-22)14-20(26)16-5-3-2-4-6-16/h2-6,11-12,19-20,25-26H,7-10,13-14H2,1H3/t19-,20-/m0/s1
• InChIKey: GKHFHKBFACPTQC-PMACEKPBSA-N
• XLogP: 4.03
• TPSA: 52.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.91
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-1'-[(2R)-2-hydroxy-2-phenylethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?

The IUPAC name of (4S)-6-chloro-1'-[(2R)-2-hydroxy-2-phenylethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (CID 51501944) is (4S)-6-chloro-1'-[(2R)-2-hydroxy-2-phenylethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.

What is the SMILES notation for (4S)-6-chloro-1'-[(2R)-2-hydroxy-2-phenylethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?

The canonical SMILES for (4S)-6-chloro-1'-[(2R)-2-hydroxy-2-phenylethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is Cc1cc2c(cc1Cl)[C@@H](O)CC1(CCN(C[C@H](O)c3ccccc3)CC1)O2.

What is the InChIKey of (4S)-6-chloro-1'-[(2R)-2-hydroxy-2-phenylethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?

The InChIKey is GKHFHKBFACPTQC-PMACEKPBSA-N. The full InChI is InChI=1S/C22H26ClNO3/c1-15-11-21-17(12-18(15)23)19(25)13-22(27-21)7-9-24(10-8-22)14-20(26)16-5-3-2-4-6-16/h2-6,11-12,19-20,25-26H,7-10,13-14H2,1H3/t19-,20-/m0/s1.

What are the key properties of (4S)-6-chloro-1'-[(2R)-2-hydroxy-2-phenylethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?

(4S)-6-chloro-1'-[(2R)-2-hydroxy-2-phenylethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol has a molecular weight of 387.91 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-chloro-1'-[(2R)-2-hydroxy-2-phenylethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is sourced from PubChem (CID 51501944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).