benzyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-8-(7-ethoxy-2,7-dioxoheptyl)-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate

C33H47NO8 — CID 15606064

IUPACbenzyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-8-(7-ethoxy-2,7-dioxoheptyl)-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate
SMILESCCOC(=O)CCCCC(=O)C[C@@]12C[C@@H](C)C[C@@H](O1)[C@H]1O[C@@]3(C[C@H]1O2)[C@@H](C)C[C@@H](C)CN3C(=O)OCc1ccccc1
InChIInChI=1S/C33H47NO8/c1-5-38-29(36)14-10-9-13-26(35)18-32-17-22(2)16-27(40-32)30-28(41-32)19-33(42-30)24(4)15-23(3)20-34(33)31(37)39-21-25-11-7-6-8-12-25/h6-8,11-12,22-24,27-28,30H,5,9-10,13-21H2,1-4H3/t22-,23+,24-,27+,28+,30+,32-,33-/m0/s1
InChIKeyZQGAECPZBXIOFC-OJVCGIQDSA-N
MW585.74 g/mol
LogP5.78
Rot. Bonds10

About benzyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-8-(7-ethoxy-2,7-dioxoheptyl)-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate

benzyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-8-(7-ethoxy-2,7-dioxoheptyl)-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate (PubChem CID 15606064) has the molecular formula C33H47NO8 and a molecular weight of 585.74 g/mol. Its IUPAC name is benzyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-8-(7-ethoxy-2,7-dioxoheptyl)-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-8-(7-ethoxy-2,7-dioxoheptyl)-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate
PubChem CID15606064
Molecular FormulaC33H47NO8
Molecular Weight585.74 g/mol
Exact Mass585.33
IUPAC Namebenzyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-8-(7-ethoxy-2,7-dioxoheptyl)-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate
SMILESCCOC(=O)CCCCC(=O)C[C@@]12C[C@@H](C)C[C@@H](O1)[C@H]1O[C@@]3(C[C@H]1O2)[C@@H](C)C[C@@H](C)CN3C(=O)OCc1ccccc1
InChIInChI=1S/C33H47NO8/c1-5-38-29(36)14-10-9-13-26(35)18-32-17-22(2)16-27(40-32)30-28(41-32)19-33(42-30)24(4)15-23(3)20-34(33)31(37)39-21-25-11-7-6-8-12-25/h6-8,11-12,22-24,27-28,30H,5,9-10,13-21H2,1-4H3/t22-,23+,24-,27+,28+,30+,32-,33-/m0/s1
InChIKeyZQGAECPZBXIOFC-OJVCGIQDSA-N
XLogP5.78
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.74
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-8-(7-ethoxy-2,7-dioxoheptyl)-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

2-trimethylsilylethyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate
CID 15940874
benzyl (2S,5S)-4,5-diacetyloxy-2-[(R)-acetyloxy-[(2S,5R)-4-acetyloxy-2-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-methoxyoxolan-3-yl]methyl]-6-methyl-3-phenylmethoxypiperidine-1-carboxylate
CID 134969987
benzyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate
CID 135053964
benzyl (1R,2R,3'S,4R,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate
CID 135055905
8-O-benzyl 3-O-[1,17-dioxo-1,17-bis(3-pentyloctoxy)heptadecan-9-yl] (3S)-1,4-dioxa-8-azaspiro[4.5]decane-3,8-dicarboxylate
CID 171604217
benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3S,4R,5S,6R)-3-methoxycarbonyl-6-(methoxymethoxy)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 10652314
benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-methoxycarbonyl-6-(methoxymethoxy)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 10747304
benzyl (2S,3S,4R,5S,6R)-4,5-diacetyloxy-2-[(S)-acetyloxy-[(2S,3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-5-methoxyoxolan-3-yl]methyl]-6-methyl-3-phenylmethoxypiperidine-1-carboxylate
CID 10747995
2-trimethylsilylethyl (1R,2R,3'S,4R,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate
CID 102149895

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-8-(7-ethoxy-2,7-dioxoheptyl)-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate?
The IUPAC name of benzyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-8-(7-ethoxy-2,7-dioxoheptyl)-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate (CID 15606064) is benzyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-8-(7-ethoxy-2,7-dioxoheptyl)-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate.
What is the SMILES notation for benzyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-8-(7-ethoxy-2,7-dioxoheptyl)-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate?
The canonical SMILES for benzyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-8-(7-ethoxy-2,7-dioxoheptyl)-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate is CCOC(=O)CCCCC(=O)C[C@@]12C[C@@H](C)C[C@@H](O1)[C@H]1O[C@@]3(C[C@H]1O2)[C@@H](C)C[C@@H](C)CN3C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-8-(7-ethoxy-2,7-dioxoheptyl)-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate?
The InChIKey is ZQGAECPZBXIOFC-OJVCGIQDSA-N. The full InChI is InChI=1S/C33H47NO8/c1-5-38-29(36)14-10-9-13-26(35)18-32-17-22(2)16-27(40-32)30-28(41-32)19-33(42-30)24(4)15-23(3)20-34(33)31(37)39-21-25-11-7-6-8-12-25/h6-8,11-12,22-24,27-28,30H,5,9-10,13-21H2,1-4H3/t22-,23+,24-,27+,28+,30+,32-,33-/m0/s1.
What are the key properties of benzyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-8-(7-ethoxy-2,7-dioxoheptyl)-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate?
benzyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-8-(7-ethoxy-2,7-dioxoheptyl)-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate has a molecular weight of 585.74 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-8-(7-ethoxy-2,7-dioxoheptyl)-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate is sourced from PubChem (CID 15606064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).