(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]

C24H35NO4 — CID 135054613

IUPAC(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]
SMILESC[C@H]1CN[C@]2(C[C@H]3O[C@]4(COCc5ccccc5)C[C@@H](C)C[C@@H](O4)[C@H]3O2)[C@@H](C)C1
InChIInChI=1S/C24H35NO4/c1-16-10-20-22-21(12-24(29-22)18(3)9-17(2)13-25-24)28-23(11-16,27-20)15-26-14-19-7-5-4-6-8-19/h4-8,16-18,20-22,25H,9-15H2,1-3H3/t16-,17+,18-,20+,21+,22+,23-,24-/m0/s1
InChIKeyHOJAMMXQLGHUJT-OAILBNFJSA-N
MW401.55 g/mol
LogP3.86
Rot. Bonds4

About (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]

(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] (PubChem CID 135054613) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID135054613
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name(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]
SMILESC[C@H]1CN[C@]2(C[C@H]3O[C@]4(COCc5ccccc5)C[C@@H](C)C[C@@H](O4)[C@H]3O2)[C@@H](C)C1
InChIInChI=1S/C24H35NO4/c1-16-10-20-22-21(12-24(29-22)18(3)9-17(2)13-25-24)28-23(11-16,27-20)15-26-14-19-7-5-4-6-8-19/h4-8,16-18,20-22,25H,9-15H2,1-3H3/t16-,17+,18-,20+,21+,22+,23-,24-/m0/s1
InChIKeyHOJAMMXQLGHUJT-OAILBNFJSA-N
XLogP3.86
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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] 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
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
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
2-trimethylsilylethyl 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 15940873
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 (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is C[C@H]1CN[C@]2(C[C@H]3O[C@]4(COCc5ccccc5)C[C@@H](C)C[C@@H](O4)[C@H]3O2)[C@@H](C)C1.
What is the InChIKey of (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]?
The InChIKey is HOJAMMXQLGHUJT-OAILBNFJSA-N. The full InChI is InChI=1S/C24H35NO4/c1-16-10-20-22-21(12-24(29-22)18(3)9-17(2)13-25-24)28-23(11-16,27-20)15-26-14-19-7-5-4-6-8-19/h4-8,16-18,20-22,25H,9-15H2,1-3H3/t16-,17+,18-,20+,21+,22+,23-,24-/m0/s1.
What are the key properties of (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]?
(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] has a molecular weight of 401.55 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 135054613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).