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

C32H41NO6 — CID 135055905

IUPACbenzyl (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
SMILESC[C@@H]1C[C@H](C)[C@]2(C[C@H]3O[C@]4(COCc5ccccc5)C[C@@H](C)C[C@@H](O4)[C@H]3O2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C32H41NO6/c1-22-15-27-29-28(38-31(16-22,37-27)21-35-19-25-10-6-4-7-11-25)17-32(39-29)24(3)14-23(2)18-33(32)30(34)36-20-26-12-8-5-9-13-26/h4-13,22-24,27-29H,14-21H2,1-3H3/t22-,23+,24-,27+,28+,29+,31-,32+/m0/s1
InChIKeyNBZHABMQOZESRA-NAYHJSMRSA-N
MW535.68 g/mol
LogP5.91
Rot. Bonds6

About 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

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 (PubChem CID 135055905) has the molecular formula C32H41NO6 and a molecular weight of 535.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID135055905
Molecular FormulaC32H41NO6
Molecular Weight535.68 g/mol
Exact Mass535.29
IUPAC Namebenzyl (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
SMILESC[C@@H]1C[C@H](C)[C@]2(C[C@H]3O[C@]4(COCc5ccccc5)C[C@@H](C)C[C@@H](O4)[C@H]3O2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C32H41NO6/c1-22-15-27-29-28(38-31(16-22,37-27)21-35-19-25-10-6-4-7-11-25)17-32(39-29)24(3)14-23(2)18-33(32)30(34)36-20-26-12-8-5-9-13-26/h4-13,22-24,27-29H,14-21H2,1-3H3/t22-,23+,24-,27+,28+,29+,31-,32+/m0/s1
InChIKeyNBZHABMQOZESRA-NAYHJSMRSA-N
XLogP5.91
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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 (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
(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]
CID 135054613
benzyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate
CID 135078928
tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-bis(phenylmethoxy)-1-(3-phenylpropyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
CID 123970681
benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,2R,3R,4S)-5-chloro-3-(methoxymethoxy)-7-oxabicyclo[2.2.1]hept-5-en-2-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 10532516
benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-(hydroxymethyl)-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 10770775
tert-butyl (2S,3R,5S,6S,8R)-3-hydroxy-6,8-dimethyl-2-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
CID 11250192
benzyl (3aR,4R,7R,7aS)-4-[2-[(3aS,4S,6R,7R,7aS)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]ethyl]-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 11308375
benzyl (1R,2R,6R,8S,9R,10R)-4,4-dimethyl-9,10-bis(phenylmethoxy)-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate
CID 11953334
propyl (2R,3R,5S,6S,8R)-6,8-dimethyl-2-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-3-phenylmethoxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
CID 11954583
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C[C@H](C)[C@]2(C[C@H]3O[C@]4(COCc5ccccc5)C[C@@H](C)C[C@@H](O4)[C@H]3O2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 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?
The InChIKey is NBZHABMQOZESRA-NAYHJSMRSA-N. The full InChI is InChI=1S/C32H41NO6/c1-22-15-27-29-28(38-31(16-22,37-27)21-35-19-25-10-6-4-7-11-25)17-32(39-29)24(3)14-23(2)18-33(32)30(34)36-20-26-12-8-5-9-13-26/h4-13,22-24,27-29H,14-21H2,1-3H3/t22-,23+,24-,27+,28+,29+,31-,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 535.68 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135055905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).