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

C28H43NO5 — CID 110145541

IUPACtert-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
SMILESCCOc1cccc2c1O[C@](C)(CCCC(C)C)[C@H]1CC3(CO[C@H]21)CN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C28H43NO5/c1-8-31-22-13-9-12-20-23-21(27(7,33-24(20)22)14-10-11-19(2)3)15-28(18-32-23)16-29(17-28)25(30)34-26(4,5)6/h9,12-13,19,21,23H,8,10-11,14-18H2,1-7H3/t21-,23+,27+/m0/s1
InChIKeyMZHPQVDIFTXVOJ-VBANMALSSA-N
MW473.65 g/mol
LogP6.38
Rot. Bonds6

About 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

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 (PubChem CID 110145541) has the molecular formula C28H43NO5 and a molecular weight of 473.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID110145541
Molecular FormulaC28H43NO5
Molecular Weight473.65 g/mol
Exact Mass473.31
IUPAC Nametert-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
SMILESCCOc1cccc2c1O[C@](C)(CCCC(C)C)[C@H]1CC3(CO[C@H]21)CN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C28H43NO5/c1-8-31-22-13-9-12-20-23-21(27(7,33-24(20)22)14-10-11-19(2)3)15-28(18-32-23)16-29(17-28)25(30)34-26(4,5)6/h9,12-13,19,21,23H,8,10-11,14-18H2,1-7H3/t21-,23+,27+/m0/s1
InChIKeyMZHPQVDIFTXVOJ-VBANMALSSA-N
XLogP6.38
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

tert-butyl (4aS,5S,10bS)-7-methoxy-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-carboxylate
CID 110145542
5-[(4aS,5S,10bS)-5-methyl-5-(4-methylpent-3-enyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-7-yl]oxypentanoic acid
CID 110145058
tert-butyl (3S,4aS,5R,10bS)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-1'-carboxylate
CID 110145094
4-[(3R,4aS,5R,10bS)-5-methyl-5-(4-methylpent-3-enyl)-4'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-7-yl]oxybutanoic acid
CID 110145092
3-[(3R,4aS,5R,10bS)-7-ethoxy-5-methyl-4'-(3-methylbutanoyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid
CID 155988196
3-[(4aS,5R,10bS)-1'-(2-cyclopentylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid
CID 155988199
14-O-tert-butyl 12-O-ethyl (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-12,14-dicarboxylate
CID 110144922
[(4aS,10bS)-7-ethoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone
CID 110142587
tert-butyl (1S,9S,10S,12S,17S)-9-methyl-6-[2-(methylamino)-2-oxoethoxy]-9-(4-methylpent-3-enyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate
CID 110144905
tert-butyl (3S,4aS,5R,10bS)-8-(4-methoxy-4-oxobutoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-1'-carboxylate
CID 110145023
4-[[(1S,9R,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]butanoic acid
CID 110154024
tert-butyl (4aS,5R,10bS)-8-(2-hydroxyethoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate
CID 110145034

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cccc2c1O[C@](C)(CCCC(C)C)[C@H]1CC3(CO[C@H]21)CN(C(=O)OC(C)(C)C)C3.
What is the InChIKey of 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?
The InChIKey is MZHPQVDIFTXVOJ-VBANMALSSA-N. The full InChI is InChI=1S/C28H43NO5/c1-8-31-22-13-9-12-20-23-21(27(7,33-24(20)22)14-10-11-19(2)3)15-28(18-32-23)16-29(17-28)25(30)34-26(4,5)6/h9,12-13,19,21,23H,8,10-11,14-18H2,1-7H3/t21-,23+,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 473.65 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110145541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).