(3S,4aS,5S,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]

C22H33NO2 — CID 125022317

IUPAC(3S,4aS,5S,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]
SMILESCC(C)CCC[C@]1(C)Oc2ccccc2[C@H]2OC[C@]3(CCCN3)C[C@@H]21
InChIInChI=1S/C22H33NO2/c1-16(2)8-6-11-21(3)18-14-22(12-7-13-23-22)15-24-20(18)17-9-4-5-10-19(17)25-21/h4-5,9-10,16,18,20,23H,6-8,11-15H2,1-3H3/t18-,20+,21-,22-/m0/s1
InChIKeyYPUZPBNINFBEJG-FKVLARQCSA-N
MW343.51 g/mol
LogP4.86
Rot. Bonds4

About (3S,4aS,5S,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]

(3S,4aS,5S,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine] (PubChem CID 125022317) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (3S,4aS,5S,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine].

Molecular Properties

Compound Name(3S,4aS,5S,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]
PubChem CID125022317
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(3S,4aS,5S,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]
SMILESCC(C)CCC[C@]1(C)Oc2ccccc2[C@H]2OC[C@]3(CCCN3)C[C@@H]21
InChIInChI=1S/C22H33NO2/c1-16(2)8-6-11-21(3)18-14-22(12-7-13-23-22)15-24-20(18)17-9-4-5-10-19(17)25-21/h4-5,9-10,16,18,20,23H,6-8,11-15H2,1-3H3/t18-,20+,21-,22-/m0/s1
InChIKeyYPUZPBNINFBEJG-FKVLARQCSA-N
XLogP4.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4aS,5S,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine] with MolForge

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Related Compounds

(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
[(1R,9S,12S,14R)-9-methyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methanol
CID 929018
3-[(3S,4aR,5S,10bR)-5-methyl-1'-(3-piperidin-1-ylpropanoyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid
CID 110161087
3-[(3S,4aR,5S,10bR)-1'-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid
CID 110161177
spiro[4,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazine-3,1'-cyclopentane]
CID 62517000
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
3-[(3S,4aS,5R,10bS)-1'-(3-cyclohexylpropanoyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid
CID 110161475
3-[(2R,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dimethylprop-2-yn-1-amine
CID 11873379
1-[3-[(2S,4aR,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl]pyrrolidin-1-ium
CID 11873570
6,6-dimethylspiro[4,4a,5,10b-tetrahydro-2H-benzo[h][1,4]benzoxazine-3,1'-cyclohexane]
CID 62522506
(2R,3aS,9bR)-4,4-dimethyl-2-(2-methylpropyl)-2,3,3a,9b-tetrahydrofuro[3,2-c]chromene
CID 7068804
3-[(3R,4aR,5R,10bR)-5-methyl-1'-(quinoline-5-carbonyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid
CID 110161140

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,5S,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]?
The IUPAC name of (3S,4aS,5S,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine] (CID 125022317) is (3S,4aS,5S,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine].
What is the SMILES notation for (3S,4aS,5S,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]?
The canonical SMILES for (3S,4aS,5S,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine] is CC(C)CCC[C@]1(C)Oc2ccccc2[C@H]2OC[C@]3(CCCN3)C[C@@H]21.
What is the InChIKey of (3S,4aS,5S,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]?
The InChIKey is YPUZPBNINFBEJG-FKVLARQCSA-N. The full InChI is InChI=1S/C22H33NO2/c1-16(2)8-6-11-21(3)18-14-22(12-7-13-23-22)15-24-20(18)17-9-4-5-10-19(17)25-21/h4-5,9-10,16,18,20,23H,6-8,11-15H2,1-3H3/t18-,20+,21-,22-/m0/s1.
What are the key properties of (3S,4aS,5S,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]?
(3S,4aS,5S,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine] has a molecular weight of 343.51 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,5S,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine] is sourced from PubChem (CID 125022317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).