(2'S,4R,7R)-2-chloro-1'-(3-hydroxybutyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol

C16H24ClNO3S — CID 176762378

IUPAC(2'S,4R,7R)-2-chloro-1'-(3-hydroxybutyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESCC(O)CCN1CC[C@]2(C[C@@H]1C)OC[C@H](O)c1cc(Cl)sc12
InChIInChI=1S/C16H24ClNO3S/c1-10-8-16(4-6-18(10)5-3-11(2)19)15-12(7-14(17)22-15)13(20)9-21-16/h7,10-11,13,19-20H,3-6,8-9H2,1-2H3/t10-,11?,13-,16+/m0/s1
InChIKeyIDOLRRHHZLVBNE-GVKXNSHQSA-N
MW345.89 g/mol
LogP2.92
Rot. Bonds3

About (2'S,4R,7R)-2-chloro-1'-(3-hydroxybutyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol

(2'S,4R,7R)-2-chloro-1'-(3-hydroxybutyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (PubChem CID 176762378) has the molecular formula C16H24ClNO3S and a molecular weight of 345.89 g/mol. Its IUPAC name is (2'S,4R,7R)-2-chloro-1'-(3-hydroxybutyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(2'S,4R,7R)-2-chloro-1'-(3-hydroxybutyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
PubChem CID176762378
Molecular FormulaC16H24ClNO3S
Molecular Weight345.89 g/mol
Exact Mass345.12
IUPAC Name(2'S,4R,7R)-2-chloro-1'-(3-hydroxybutyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESCC(O)CCN1CC[C@]2(C[C@@H]1C)OC[C@H](O)c1cc(Cl)sc12
InChIInChI=1S/C16H24ClNO3S/c1-10-8-16(4-6-18(10)5-3-11(2)19)15-12(7-14(17)22-15)13(20)9-21-16/h7,10-11,13,19-20H,3-6,8-9H2,1-2H3/t10-,11?,13-,16+/m0/s1
InChIKeyIDOLRRHHZLVBNE-GVKXNSHQSA-N
XLogP2.92
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.89
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2'S,4R,7R)-2-chloro-1'-(3-hydroxybutyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2'S,4R,7R)-2-chloro-1'-(3-hydroxybutyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The IUPAC name of (2'S,4R,7R)-2-chloro-1'-(3-hydroxybutyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (CID 176762378) is (2'S,4R,7R)-2-chloro-1'-(3-hydroxybutyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.
What is the SMILES notation for (2'S,4R,7R)-2-chloro-1'-(3-hydroxybutyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The canonical SMILES for (2'S,4R,7R)-2-chloro-1'-(3-hydroxybutyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is CC(O)CCN1CC[C@]2(C[C@@H]1C)OC[C@H](O)c1cc(Cl)sc12.
What is the InChIKey of (2'S,4R,7R)-2-chloro-1'-(3-hydroxybutyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The InChIKey is IDOLRRHHZLVBNE-GVKXNSHQSA-N. The full InChI is InChI=1S/C16H24ClNO3S/c1-10-8-16(4-6-18(10)5-3-11(2)19)15-12(7-14(17)22-15)13(20)9-21-16/h7,10-11,13,19-20H,3-6,8-9H2,1-2H3/t10-,11?,13-,16+/m0/s1.
What are the key properties of (2'S,4R,7R)-2-chloro-1'-(3-hydroxybutyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
(2'S,4R,7R)-2-chloro-1'-(3-hydroxybutyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol has a molecular weight of 345.89 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4R,7R)-2-chloro-1'-(3-hydroxybutyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is sourced from PubChem (CID 176762378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).