(4aS,10bS)-5,5-dimethyl-1'-[(1-propan-2-ylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]

C23H31N3O2 — CID 110143388

IUPAC(4aS,10bS)-5,5-dimethyl-1'-[(1-propan-2-ylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]
SMILESCC(C)n1ccnc1CN1CC2(CO[C@@H]3c4ccccc4OC(C)(C)[C@H]3C2)C1
InChIInChI=1S/C23H31N3O2/c1-16(2)26-10-9-24-20(26)12-25-13-23(14-25)11-18-21(27-15-23)17-7-5-6-8-19(17)28-22(18,3)4/h5-10,16,18,21H,11-15H2,1-4H3/t18-,21+/m0/s1
InChIKeyVCEZRJHZNVTPML-GHTZIAJQSA-N
MW381.52 g/mol
LogP4.21
Rot. Bonds3

About (4aS,10bS)-5,5-dimethyl-1'-[(1-propan-2-ylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]

(4aS,10bS)-5,5-dimethyl-1'-[(1-propan-2-ylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] (PubChem CID 110143388) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (4aS,10bS)-5,5-dimethyl-1'-[(1-propan-2-ylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine].

Molecular Properties

Compound Name(4aS,10bS)-5,5-dimethyl-1'-[(1-propan-2-ylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]
PubChem CID110143388
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name(4aS,10bS)-5,5-dimethyl-1'-[(1-propan-2-ylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]
SMILESCC(C)n1ccnc1CN1CC2(CO[C@@H]3c4ccccc4OC(C)(C)[C@H]3C2)C1
InChIInChI=1S/C23H31N3O2/c1-16(2)26-10-9-24-20(26)12-25-13-23(14-25)11-18-21(27-15-23)17-7-5-6-8-19(17)28-22(18,3)4/h5-10,16,18,21H,11-15H2,1-4H3/t18-,21+/m0/s1
InChIKeyVCEZRJHZNVTPML-GHTZIAJQSA-N
XLogP4.21
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,10bS)-5,5-dimethyl-1'-[(1-propan-2-ylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-5,5-dimethyl-1'-[(1-propan-2-ylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]?
The IUPAC name of (4aS,10bS)-5,5-dimethyl-1'-[(1-propan-2-ylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] (CID 110143388) is (4aS,10bS)-5,5-dimethyl-1'-[(1-propan-2-ylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine].
What is the SMILES notation for (4aS,10bS)-5,5-dimethyl-1'-[(1-propan-2-ylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]?
The canonical SMILES for (4aS,10bS)-5,5-dimethyl-1'-[(1-propan-2-ylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] is CC(C)n1ccnc1CN1CC2(CO[C@@H]3c4ccccc4OC(C)(C)[C@H]3C2)C1.
What is the InChIKey of (4aS,10bS)-5,5-dimethyl-1'-[(1-propan-2-ylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]?
The InChIKey is VCEZRJHZNVTPML-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-16(2)26-10-9-24-20(26)12-25-13-23(14-25)11-18-21(27-15-23)17-7-5-6-8-19(17)28-22(18,3)4/h5-10,16,18,21H,11-15H2,1-4H3/t18-,21+/m0/s1.
What are the key properties of (4aS,10bS)-5,5-dimethyl-1'-[(1-propan-2-ylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]?
(4aS,10bS)-5,5-dimethyl-1'-[(1-propan-2-ylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] has a molecular weight of 381.52 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-5,5-dimethyl-1'-[(1-propan-2-ylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] is sourced from PubChem (CID 110143388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).