methyl (1S,2R,3S,7R,9S,12R)-5,5,11-trimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecane-12-carboxylate

C20H27NO6 — CID 53342016

IUPACmethyl (1S,2R,3S,7R,9S,12R)-5,5,11-trimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecane-12-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@@H](OCc3ccccc3)[C@H]3OC(C)(C)O[C@@H]3C[C@@H]1ON2C
InChIInChI=1S/C20H27NO6/c1-20(2)25-14-10-13-15(19(22)23-4)16(21(3)27-13)18(17(14)26-20)24-11-12-8-6-5-7-9-12/h5-9,13-18H,10-11H2,1-4H3/t13-,14+,15-,16-,17-,18+/m0/s1
InChIKeyXHVQLVHOXPSOML-ONTMVUMWSA-N
MW377.44 g/mol
LogP1.90
Rot. Bonds4

About methyl (1S,2R,3S,7R,9S,12R)-5,5,11-trimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecane-12-carboxylate

methyl (1S,2R,3S,7R,9S,12R)-5,5,11-trimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecane-12-carboxylate (PubChem CID 53342016) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl (1S,2R,3S,7R,9S,12R)-5,5,11-trimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecane-12-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,7R,9S,12R)-5,5,11-trimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecane-12-carboxylate
PubChem CID53342016
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Namemethyl (1S,2R,3S,7R,9S,12R)-5,5,11-trimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecane-12-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@@H](OCc3ccccc3)[C@H]3OC(C)(C)O[C@@H]3C[C@@H]1ON2C
InChIInChI=1S/C20H27NO6/c1-20(2)25-14-10-13-15(19(22)23-4)16(21(3)27-13)18(17(14)26-20)24-11-12-8-6-5-7-9-12/h5-9,13-18H,10-11H2,1-4H3/t13-,14+,15-,16-,17-,18+/m0/s1
InChIKeyXHVQLVHOXPSOML-ONTMVUMWSA-N
XLogP1.90
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (1S,2R,3S,7R,9S,12R)-5,5,11-trimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecane-12-carboxylate with MolForge

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Related Compounds

3-((3aR,5R,6S,6aR)-6-Benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-3-(1,5-dimethyl-hexylamino)-propionic acid, ethyl ester
CID 497040
methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate
CID 53342017
(3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924166
(3R,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924660
methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate
CID 139037289
Tert-butyl 2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90157778
(3aR,4R,6S,6aS)-tert-butyl 4-((benzyloxy)methyl)-6-(2-(tert-butoxy)-2-oxoethyl)-2,2-dimethyldihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5(4H)-carboxylate
CID 90157780
benzyl 2-[(2S,3aS,4S,5S)-4,5-bis(methoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]acetate
CID 10833704
ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate
CID 10982667
ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate
CID 10992876
methyl (4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 11013468
(1S,2R,6S,9R,10R,11S)-10,11-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 11081635

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,7R,9S,12R)-5,5,11-trimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecane-12-carboxylate?
The IUPAC name of methyl (1S,2R,3S,7R,9S,12R)-5,5,11-trimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecane-12-carboxylate (CID 53342016) is methyl (1S,2R,3S,7R,9S,12R)-5,5,11-trimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecane-12-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,7R,9S,12R)-5,5,11-trimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecane-12-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,7R,9S,12R)-5,5,11-trimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecane-12-carboxylate is COC(=O)[C@@H]1[C@H]2[C@@H](OCc3ccccc3)[C@H]3OC(C)(C)O[C@@H]3C[C@@H]1ON2C.
What is the InChIKey of methyl (1S,2R,3S,7R,9S,12R)-5,5,11-trimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecane-12-carboxylate?
The InChIKey is XHVQLVHOXPSOML-ONTMVUMWSA-N. The full InChI is InChI=1S/C20H27NO6/c1-20(2)25-14-10-13-15(19(22)23-4)16(21(3)27-13)18(17(14)26-20)24-11-12-8-6-5-7-9-12/h5-9,13-18H,10-11H2,1-4H3/t13-,14+,15-,16-,17-,18+/m0/s1.
What are the key properties of methyl (1S,2R,3S,7R,9S,12R)-5,5,11-trimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecane-12-carboxylate?
methyl (1S,2R,3S,7R,9S,12R)-5,5,11-trimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecane-12-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,7R,9S,12R)-5,5,11-trimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecane-12-carboxylate is sourced from PubChem (CID 53342016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).