methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate

C34H46N2O12 — CID 139037289

IUPACmethyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@@H](OCc3ccccc3)[C@@H](O)[C@H](O)C[C@@H]1ON2C.COC(=O)[C@@H]1[C@H]2[C@@H](OCc3ccccc3)[C@@H](O)[C@H](O)C[C@@H]1ON2C
InChIInChI=1S/2C17H23NO6/c2*1-18-14-13(17(21)22-2)12(24-18)8-11(19)15(20)16(14)23-9-10-6-4-3-5-7-10/h2*3-7,11-16,19-20H,8-9H2,1-2H3/t2*11-,12+,13+,14+,15+,16-/m11/s1
InChIKeyBBMUAWPXBIMWSH-HNPXLQAGSA-N
MW674.74 g/mol
LogP0.20
Rot. Bonds8

About methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate

methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate (PubChem CID 139037289) has the molecular formula C34H46N2O12 and a molecular weight of 674.74 g/mol. Its IUPAC name is methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate
PubChem CID139037289
Molecular FormulaC34H46N2O12
Molecular Weight674.74 g/mol
Exact Mass674.31
IUPAC Namemethyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@@H](OCc3ccccc3)[C@@H](O)[C@H](O)C[C@@H]1ON2C.COC(=O)[C@@H]1[C@H]2[C@@H](OCc3ccccc3)[C@@H](O)[C@H](O)C[C@@H]1ON2C
InChIInChI=1S/2C17H23NO6/c2*1-18-14-13(17(21)22-2)12(24-18)8-11(19)15(20)16(14)23-9-10-6-4-3-5-7-10/h2*3-7,11-16,19-20H,8-9H2,1-2H3/t2*11-,12+,13+,14+,15+,16-/m11/s1
InChIKeyBBMUAWPXBIMWSH-HNPXLQAGSA-N
XLogP0.20
TPSA176.92 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.74
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate with MolForge

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Related Compounds

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
dimethyl (2S,3R,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate
CID 10951870
(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
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
methyl (1S,2R,3S,5S,7S,10R)-9-methyl-2-phenylmethoxy-4,8-dioxa-9-azatricyclo[5.2.1.03,5]decane-10-carboxylate
CID 53342018
methyl (2S,3R,3aS,6S)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 101221980
methyl (2R,3S,3aS,6S)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 101221981
dimethyl (2R,3S,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate
CID 101233498
(1R,2S,5R,6R,12S)-5-(hydroxymethyl)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one
CID 101488735
(1S,2R,5R,6S,12S)-5-(hydroxymethyl)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one
CID 101488737
ethyl (4R)-3-(1,2-diacetyloxy-3-phenylmethoxypropyl)-2-methyl-5-(1,2,3,4,5-pentaacetyloxyhexyl)-1,2-oxazolidine-4-carboxylate
CID 102222449
Ethyl 5-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methyl-1,2-oxazolidine-4-carboxylate
CID 102222453

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate?
The IUPAC name of 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) is methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate is COC(=O)[C@@H]1[C@H]2[C@@H](OCc3ccccc3)[C@@H](O)[C@H](O)C[C@@H]1ON2C.COC(=O)[C@@H]1[C@H]2[C@@H](OCc3ccccc3)[C@@H](O)[C@H](O)C[C@@H]1ON2C.
What is the InChIKey of methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate?
The InChIKey is BBMUAWPXBIMWSH-HNPXLQAGSA-N. The full InChI is InChI=1S/2C17H23NO6/c2*1-18-14-13(17(21)22-2)12(24-18)8-11(19)15(20)16(14)23-9-10-6-4-3-5-7-10/h2*3-7,11-16,19-20H,8-9H2,1-2H3/t2*11-,12+,13+,14+,15+,16-/m11/s1.
What are the key properties of methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate?
methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate has a molecular weight of 674.74 g/mol, XLogP of 0.20, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate is sourced from PubChem (CID 139037289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).