tert-butyl (1R,2S,4R,6S,8S,9R)-8,9-dihydroxy-2-(methoxymethoxy)-4-methyl-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate

C23H41NO6 — CID 53348720

IUPACtert-butyl (1R,2S,4R,6S,8S,9R)-8,9-dihydroxy-2-(methoxymethoxy)-4-methyl-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate
SMILESCOCO[C@H]1C[C@H](C)C[C@H]2C[C@H](O)[C@@]3(O)CCCN(C(=O)OC(C)(C)C)CCC[C@@]213
InChIInChI=1S/C23H41NO6/c1-16-12-17-14-18(25)23(27)9-7-11-24(20(26)30-21(2,3)4)10-6-8-22(17,23)19(13-16)29-15-28-5/h16-19,25,27H,6-15H2,1-5H3/t16-,17+,18+,19+,22-,23+/m1/s1
InChIKeyOVALQVLCFUBRRQ-XQNYPUBSSA-N
MW427.58 g/mol
LogP3.31
Rot. Bonds3

About tert-butyl (1R,2S,4R,6S,8S,9R)-8,9-dihydroxy-2-(methoxymethoxy)-4-methyl-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate

tert-butyl (1R,2S,4R,6S,8S,9R)-8,9-dihydroxy-2-(methoxymethoxy)-4-methyl-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate (PubChem CID 53348720) has the molecular formula C23H41NO6 and a molecular weight of 427.58 g/mol. Its IUPAC name is tert-butyl (1R,2S,4R,6S,8S,9R)-8,9-dihydroxy-2-(methoxymethoxy)-4-methyl-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,4R,6S,8S,9R)-8,9-dihydroxy-2-(methoxymethoxy)-4-methyl-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate
PubChem CID53348720
Molecular FormulaC23H41NO6
Molecular Weight427.58 g/mol
Exact Mass427.29
IUPAC Nametert-butyl (1R,2S,4R,6S,8S,9R)-8,9-dihydroxy-2-(methoxymethoxy)-4-methyl-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate
SMILESCOCO[C@H]1C[C@H](C)C[C@H]2C[C@H](O)[C@@]3(O)CCCN(C(=O)OC(C)(C)C)CCC[C@@]213
InChIInChI=1S/C23H41NO6/c1-16-12-17-14-18(25)23(27)9-7-11-24(20(26)30-21(2,3)4)10-6-8-22(17,23)19(13-16)29-15-28-5/h16-19,25,27H,6-15H2,1-5H3/t16-,17+,18+,19+,22-,23+/m1/s1
InChIKeyOVALQVLCFUBRRQ-XQNYPUBSSA-N
XLogP3.31
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.58
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl (1R,2S,4R,6S,8S,9R)-8,9-dihydroxy-2-(methoxymethoxy)-4-methyl-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate with MolForge

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Related Compounds

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CID 139091865
tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate
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tert-butyl (9R)-4-methyl-8-oxo-2-tri(propan-2-yl)silyloxy-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate
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CID 135067265
tert-butyl (1S,6S)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate
CID 135025003
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CID 65286456
tert-butyl 3-(2-aminoethyl)-3-cyclopropylpiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,4R,6S,8S,9R)-8,9-dihydroxy-2-(methoxymethoxy)-4-methyl-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate?
The IUPAC name of tert-butyl (1R,2S,4R,6S,8S,9R)-8,9-dihydroxy-2-(methoxymethoxy)-4-methyl-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate (CID 53348720) is tert-butyl (1R,2S,4R,6S,8S,9R)-8,9-dihydroxy-2-(methoxymethoxy)-4-methyl-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,4R,6S,8S,9R)-8,9-dihydroxy-2-(methoxymethoxy)-4-methyl-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,4R,6S,8S,9R)-8,9-dihydroxy-2-(methoxymethoxy)-4-methyl-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate is COCO[C@H]1C[C@H](C)C[C@H]2C[C@H](O)[C@@]3(O)CCCN(C(=O)OC(C)(C)C)CCC[C@@]213.
What is the InChIKey of tert-butyl (1R,2S,4R,6S,8S,9R)-8,9-dihydroxy-2-(methoxymethoxy)-4-methyl-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate?
The InChIKey is OVALQVLCFUBRRQ-XQNYPUBSSA-N. The full InChI is InChI=1S/C23H41NO6/c1-16-12-17-14-18(25)23(27)9-7-11-24(20(26)30-21(2,3)4)10-6-8-22(17,23)19(13-16)29-15-28-5/h16-19,25,27H,6-15H2,1-5H3/t16-,17+,18+,19+,22-,23+/m1/s1.
What are the key properties of tert-butyl (1R,2S,4R,6S,8S,9R)-8,9-dihydroxy-2-(methoxymethoxy)-4-methyl-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate?
tert-butyl (1R,2S,4R,6S,8S,9R)-8,9-dihydroxy-2-(methoxymethoxy)-4-methyl-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate has a molecular weight of 427.58 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,4R,6S,8S,9R)-8,9-dihydroxy-2-(methoxymethoxy)-4-methyl-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate is sourced from PubChem (CID 53348720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).