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

C33H49NO7 — CID 110145023

IUPACtert-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
SMILESCOC(=O)CCCOc1ccc2c(c1)O[C@](C)(CCC=C(C)C)[C@H]1C[C@]3(CCCN(C(=O)OC(C)(C)C)C3)CO[C@H]21
InChIInChI=1S/C33H49NO7/c1-23(2)11-8-15-32(6)26-20-33(16-10-17-34(21-33)30(36)41-31(3,4)5)22-39-29(26)25-14-13-24(19-27(25)40-32)38-18-9-12-28(35)37-7/h11,13-14,19,26,29H,8-10,12,15-18,20-22H2,1-7H3/t26-,29+,32+,33-/m0/s1
InChIKeyRDQHCRDTLZNTHR-HYEGGMENSA-N
MW571.76 g/mol
LogP7.01
Rot. Bonds8

About 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

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 (PubChem CID 110145023) has the molecular formula C33H49NO7 and a molecular weight of 571.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID110145023
Molecular FormulaC33H49NO7
Molecular Weight571.76 g/mol
Exact Mass571.35
IUPAC Nametert-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
SMILESCOC(=O)CCCOc1ccc2c(c1)O[C@](C)(CCC=C(C)C)[C@H]1C[C@]3(CCCN(C(=O)OC(C)(C)C)C3)CO[C@H]21
InChIInChI=1S/C33H49NO7/c1-23(2)11-8-15-32(6)26-20-33(16-10-17-34(21-33)30(36)41-31(3,4)5)22-39-29(26)25-14-13-24(19-27(25)40-32)38-18-9-12-28(35)37-7/h11,13-14,19,26,29H,8-10,12,15-18,20-22H2,1-7H3/t26-,29+,32+,33-/m0/s1
InChIKeyRDQHCRDTLZNTHR-HYEGGMENSA-N
XLogP7.01
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.76
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
tert-butyl (1S,9R,10S,12S,17S)-5-(4-methoxy-4-oxobutoxy)-9-methyl-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 110145010
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
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
tert-butyl (1S,9R,10S,12S,17S)-5-[2-(2-hydroxyethoxy)ethoxy]-9-methyl-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 110154038
3-[(4aS,5R,10bS)-1'-(3,3-dimethylbutanoyl)-8-methoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-5-yl]propanoic acid
CID 155988198
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
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
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
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
1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 110143408

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCCOc1ccc2c(c1)O[C@](C)(CCC=C(C)C)[C@H]1C[C@]3(CCCN(C(=O)OC(C)(C)C)C3)CO[C@H]21.
What is the InChIKey of 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?
The InChIKey is RDQHCRDTLZNTHR-HYEGGMENSA-N. The full InChI is InChI=1S/C33H49NO7/c1-23(2)11-8-15-32(6)26-20-33(16-10-17-34(21-33)30(36)41-31(3,4)5)22-39-29(26)25-14-13-24(19-27(25)40-32)38-18-9-12-28(35)37-7/h11,13-14,19,26,29H,8-10,12,15-18,20-22H2,1-7H3/t26-,29+,32+,33-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 571.76 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110145023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).