(4S)-1'-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol

C21H23Cl2NO4 — CID 51502184

IUPAC(4S)-1'-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
SMILESOc1ccc2c(c1)[C@@H](O)CC1(CCN(C[C@@H](O)c3ccc(Cl)c(Cl)c3)CC1)O2
InChIInChI=1S/C21H23Cl2NO4/c22-16-3-1-13(9-17(16)23)19(27)12-24-7-5-21(6-8-24)11-18(26)15-10-14(25)2-4-20(15)28-21/h1-4,9-10,18-19,25-27H,5-8,11-12H2/t18-,19+/m0/s1
InChIKeyKVRVFFDLTWMDDZ-RBUKOAKNSA-N
MW424.32 g/mol
LogP4.08
Rot. Bonds3

About (4S)-1'-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol

(4S)-1'-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol (PubChem CID 51502184) has the molecular formula C21H23Cl2NO4 and a molecular weight of 424.32 g/mol. Its IUPAC name is (4S)-1'-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol.

Molecular Properties

Compound Name(4S)-1'-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
PubChem CID51502184
Molecular FormulaC21H23Cl2NO4
Molecular Weight424.32 g/mol
Exact Mass423.10
IUPAC Name(4S)-1'-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
SMILESOc1ccc2c(c1)[C@@H](O)CC1(CCN(C[C@@H](O)c3ccc(Cl)c(Cl)c3)CC1)O2
InChIInChI=1S/C21H23Cl2NO4/c22-16-3-1-13(9-17(16)23)19(27)12-24-7-5-21(6-8-24)11-18(26)15-10-14(25)2-4-20(15)28-21/h1-4,9-10,18-19,25-27H,5-8,11-12H2/t18-,19+/m0/s1
InChIKeyKVRVFFDLTWMDDZ-RBUKOAKNSA-N
XLogP4.08
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-1'-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502176
1'-(2-hydroxy-2-phenylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
CID 46966057
1'-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
CID 46966092
(4R)-1'-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
CID 92571800
(4R)-1'-[(2R)-2-(2,3-dihydro-1H-inden-5-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
CID 51503826
(4S)-6-chloro-1'-[(2R)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 92558580
6-chloro-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 46955204
(4R)-6-chloro-1'-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502028
(4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503586
1'-[2-(4-chlorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 16677569
(4S)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503590
(4S)-6-chloro-1'-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503614

Frequently Asked Questions

What is the IUPAC name of (4S)-1'-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol?
The IUPAC name of (4S)-1'-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol (CID 51502184) is (4S)-1'-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol.
What is the SMILES notation for (4S)-1'-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol?
The canonical SMILES for (4S)-1'-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol is Oc1ccc2c(c1)[C@@H](O)CC1(CCN(C[C@@H](O)c3ccc(Cl)c(Cl)c3)CC1)O2.
What is the InChIKey of (4S)-1'-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol?
The InChIKey is KVRVFFDLTWMDDZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H23Cl2NO4/c22-16-3-1-13(9-17(16)23)19(27)12-24-7-5-21(6-8-24)11-18(26)15-10-14(25)2-4-20(15)28-21/h1-4,9-10,18-19,25-27H,5-8,11-12H2/t18-,19+/m0/s1.
What are the key properties of (4S)-1'-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol?
(4S)-1'-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol has a molecular weight of 424.32 g/mol, XLogP of 4.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1'-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol is sourced from PubChem (CID 51502184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).