(4R)-1'-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

C27H31NO3 — CID 51502138

IUPAC(4R)-1'-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESCc1cc2c(cc1C)[C@H](O)CC1(CCN(C[C@@H](O)c3ccc4ccccc4c3)CC1)O2
InChIInChI=1S/C27H31NO3/c1-18-13-23-24(29)16-27(31-26(23)14-19(18)2)9-11-28(12-10-27)17-25(30)22-8-7-20-5-3-4-6-21(20)15-22/h3-8,13-15,24-25,29-30H,9-12,16-17H2,1-2H3/t24-,25-/m1/s1
InChIKeyIVUFUDXYAVTLJF-JWQCQUIFSA-N
MW417.55 g/mol
LogP4.84
Rot. Bonds3

About (4R)-1'-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

(4R)-1'-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (PubChem CID 51502138) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is (4R)-1'-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(4R)-1'-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
PubChem CID51502138
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name(4R)-1'-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESCc1cc2c(cc1C)[C@H](O)CC1(CCN(C[C@@H](O)c3ccc4ccccc4c3)CC1)O2
InChIInChI=1S/C27H31NO3/c1-18-13-23-24(29)16-27(31-26(23)14-19(18)2)9-11-28(12-10-27)17-25(30)22-8-7-20-5-3-4-6-21(20)15-22/h3-8,13-15,24-25,29-30H,9-12,16-17H2,1-2H3/t24-,25-/m1/s1
InChIKeyIVUFUDXYAVTLJF-JWQCQUIFSA-N
XLogP4.84
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1'-[2-(4-chlorophenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 16677605
(4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503568
(4S)-1'-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503726
(4S)-1'-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 92554899
(4S)-6-chloro-1'-[(2R)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 92558580
1'-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
CID 46966069
(4S)-1'-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502094
(4S)-6-chloro-1'-[(2R)-2-hydroxy-2-phenylethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51501944
N-[4-[(1S)-1-hydroxy-2-[(4S)-4-hydroxy-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]acetamide
CID 51503404
6-chloro-1'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 16677571
(4R)-6-chloro-1'-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502028
(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 (4R)-1'-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The IUPAC name of (4R)-1'-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (CID 51502138) is (4R)-1'-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.
What is the SMILES notation for (4R)-1'-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The canonical SMILES for (4R)-1'-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is Cc1cc2c(cc1C)[C@H](O)CC1(CCN(C[C@@H](O)c3ccc4ccccc4c3)CC1)O2.
What is the InChIKey of (4R)-1'-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The InChIKey is IVUFUDXYAVTLJF-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H31NO3/c1-18-13-23-24(29)16-27(31-26(23)14-19(18)2)9-11-28(12-10-27)17-25(30)22-8-7-20-5-3-4-6-21(20)15-22/h3-8,13-15,24-25,29-30H,9-12,16-17H2,1-2H3/t24-,25-/m1/s1.
What are the key properties of (4R)-1'-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
(4R)-1'-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol has a molecular weight of 417.55 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is sourced from PubChem (CID 51502138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).