(4aS,5R,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-8-ol;hydrochloride

C23H36ClNO3 — CID 171687430

IUPAC(4aS,5R,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-8-ol;hydrochloride
SMILESCC(C)CCC[C@@]1(C)Oc2cc(O)ccc2[C@H]2OCC3(CCNCC3)C[C@@H]21.Cl
InChIInChI=1S/C23H35NO3.ClH/c1-16(2)5-4-8-22(3)19-14-23(9-11-24-12-10-23)15-26-21(19)18-7-6-17(25)13-20(18)27-22;/h6-7,13,16,19,21,24-25H,4-5,8-12,14-15H2,1-3H3;1H/t19-,21+,22+;/m0./s1
InChIKeyAMESWUNKQBYTAH-JVFQMWRPSA-N
MW410.00 g/mol
LogP5.24
Rot. Bonds4

About (4aS,5R,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-8-ol;hydrochloride

(4aS,5R,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-8-ol;hydrochloride (PubChem CID 171687430) has the molecular formula C23H36ClNO3 and a molecular weight of 410.00 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-8-ol;hydrochloride.

Molecular Properties

Compound Name(4aS,5R,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-8-ol;hydrochloride
PubChem CID171687430
Molecular FormulaC23H36ClNO3
Molecular Weight410.00 g/mol
Exact Mass409.24
IUPAC Name(4aS,5R,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-8-ol;hydrochloride
SMILESCC(C)CCC[C@@]1(C)Oc2cc(O)ccc2[C@H]2OCC3(CCNCC3)C[C@@H]21.Cl
InChIInChI=1S/C23H35NO3.ClH/c1-16(2)5-4-8-22(3)19-14-23(9-11-24-12-10-23)15-26-21(19)18-7-6-17(25)13-20(18)27-22;/h6-7,13,16,19,21,24-25H,4-5,8-12,14-15H2,1-3H3;1H/t19-,21+,22+;/m0./s1
InChIKeyAMESWUNKQBYTAH-JVFQMWRPSA-N
XLogP5.24
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.00
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,5R,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-8-ol;hydrochloride with MolForge

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Related Compounds

(3S,4aS,5S,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]
CID 125022317
tert-butyl (4aS,5R,10bS)-7-ethoxy-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-carboxylate
CID 110145541
spiro[3H-1-benzofuran-2,4'-piperidine]-3,6-diol
CID 105477452
2,2-dimethyl-4-[methyl(4-methylpentan-2-yl)amino]-3,4-dihydrochromen-7-ol
CID 82958270
methyl 3-[(1R,9S,10R,12S,17R)-5-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-9-yl]propanoate
CID 175661081
2-hydroxy-6-methoxy-N-(2-oxa-8-azaspiro[4.5]decan-3-ylmethyl)benzamide;hydrochloride
CID 154918040
2,3,3,4-tetramethyl-2-(4,8,12-trimethyltridecyl)-4H-chromen-6-ol
CID 22908579
(6aR,10aR)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-ol
CID 11218778
3-[(4aR,5S,10bR)-1'-(5-tert-butyl-1H-pyrazole-3-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid
CID 110161119
2-hydroxy-4-methoxy-N-(2-oxa-8-azaspiro[4.5]decan-3-ylmethyl)benzamide;hydrochloride
CID 154917317
(4R)-7-methoxy-2-methyl-2-(3-methylbutyl)-3,4-dihydrochromen-4-ol
CID 104948574
(4'S,6R)-4'-(2-chlorophenyl)-7'-hydroxy-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one
CID 1142235

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-8-ol;hydrochloride?
The IUPAC name of (4aS,5R,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-8-ol;hydrochloride (CID 171687430) is (4aS,5R,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-8-ol;hydrochloride.
What is the SMILES notation for (4aS,5R,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-8-ol;hydrochloride?
The canonical SMILES for (4aS,5R,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-8-ol;hydrochloride is CC(C)CCC[C@@]1(C)Oc2cc(O)ccc2[C@H]2OCC3(CCNCC3)C[C@@H]21.Cl.
What is the InChIKey of (4aS,5R,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-8-ol;hydrochloride?
The InChIKey is AMESWUNKQBYTAH-JVFQMWRPSA-N. The full InChI is InChI=1S/C23H35NO3.ClH/c1-16(2)5-4-8-22(3)19-14-23(9-11-24-12-10-23)15-26-21(19)18-7-6-17(25)13-20(18)27-22;/h6-7,13,16,19,21,24-25H,4-5,8-12,14-15H2,1-3H3;1H/t19-,21+,22+;/m0./s1.
What are the key properties of (4aS,5R,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-8-ol;hydrochloride?
(4aS,5R,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-8-ol;hydrochloride has a molecular weight of 410.00 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-8-ol;hydrochloride is sourced from PubChem (CID 171687430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).