methyl (3S,4S,6S,7S,10S)-10-acetyloxy-8-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate

C49H53NO9 — CID 59531316

IUPACmethyl (3S,4S,6S,7S,10S)-10-acetyloxy-8-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate
SMILESCOC(=O)[C@H]1N(Cc2ccccc2)C[C@@H](OC(C)=O)C[C@]12OC(COCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)C2OCc1ccccc1
InChIInChI=1S/C49H53NO9/c1-36(51)58-42-28-49(46(48(52)53-2)50(30-42)29-37-18-8-3-9-19-37)47(57-34-41-26-16-7-17-27-41)45(56-33-40-24-14-6-15-25-40)44(55-32-39-22-12-5-13-23-39)43(59-49)35-54-31-38-20-10-4-11-21-38/h3-27,42-47H,28-35H2,1-2H3/t42-,43?,44-,45-,46+,47?,49-/m0/s1
InChIKeyQKZPJSGFJNHSSU-ZMILGCSLSA-N
MW799.96 g/mol
LogP7.48
Rot. Bonds17

About methyl (3S,4S,6S,7S,10S)-10-acetyloxy-8-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate

methyl (3S,4S,6S,7S,10S)-10-acetyloxy-8-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate (PubChem CID 59531316) has the molecular formula C49H53NO9 and a molecular weight of 799.96 g/mol. Its IUPAC name is methyl (3S,4S,6S,7S,10S)-10-acetyloxy-8-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S,6S,7S,10S)-10-acetyloxy-8-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate
PubChem CID59531316
Molecular FormulaC49H53NO9
Molecular Weight799.96 g/mol
Exact Mass799.37
IUPAC Namemethyl (3S,4S,6S,7S,10S)-10-acetyloxy-8-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate
SMILESCOC(=O)[C@H]1N(Cc2ccccc2)C[C@@H](OC(C)=O)C[C@]12OC(COCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)C2OCc1ccccc1
InChIInChI=1S/C49H53NO9/c1-36(51)58-42-28-49(46(48(52)53-2)50(30-42)29-37-18-8-3-9-19-37)47(57-34-41-26-16-7-17-27-41)45(56-33-40-24-14-6-15-25-40)44(55-32-39-22-12-5-13-23-39)43(59-49)35-54-31-38-20-10-4-11-21-38/h3-27,42-47H,28-35H2,1-2H3/t42-,43?,44-,45-,46+,47?,49-/m0/s1
InChIKeyQKZPJSGFJNHSSU-ZMILGCSLSA-N
XLogP7.48
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.96
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl (3S,4S,6S,7S,10S)-10-acetyloxy-8-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate with MolForge

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Related Compounds

[(2R,3R,4R,5S,6S)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-prop-2-enylpiperidin-2-yl]methyl benzoate
CID 101560750
dibenzyl (2S,3R,4R,5S)-3,4,5-tris(benzyloxy)piperidine-1,2-dicarboxylate
CID 126961871
methyl (2S)-2-(benzylamino)-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 134864836
methyl 2-(benzylamino)-2-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 134864837
methyl (3R,6S,7S)-8-benzyl-10-iodo-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate
CID 134864838
methyl (3S,4R,6R,7S,10S)-10-acetyloxy-8-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate
CID 134865066
methyl (1S,3R,5S,8R)-3-(acetyloxymethyl)-2-benzyl-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate
CID 134865067
methyl (1S,3S,5S,8R)-3-(acetyloxymethyl)-2-benzyl-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate
CID 134865150
diethyl (2R,3R,4R,4aS,5S,7aR)-6-methylsulfonyl-5-phenyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate
CID 134958009
methyl 2-acetamido-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
CID 135018309
ethyl (6S,7R,7aR)-2-phenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole-3-carboxylate
CID 135018694
tert-butyl (2S,3S)-3-acetyloxy-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenylpropanoate
CID 168304880

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,6S,7S,10S)-10-acetyloxy-8-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate?
The IUPAC name of methyl (3S,4S,6S,7S,10S)-10-acetyloxy-8-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate (CID 59531316) is methyl (3S,4S,6S,7S,10S)-10-acetyloxy-8-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate.
What is the SMILES notation for methyl (3S,4S,6S,7S,10S)-10-acetyloxy-8-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate?
The canonical SMILES for methyl (3S,4S,6S,7S,10S)-10-acetyloxy-8-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate is COC(=O)[C@H]1N(Cc2ccccc2)C[C@@H](OC(C)=O)C[C@]12OC(COCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)C2OCc1ccccc1.
What is the InChIKey of methyl (3S,4S,6S,7S,10S)-10-acetyloxy-8-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate?
The InChIKey is QKZPJSGFJNHSSU-ZMILGCSLSA-N. The full InChI is InChI=1S/C49H53NO9/c1-36(51)58-42-28-49(46(48(52)53-2)50(30-42)29-37-18-8-3-9-19-37)47(57-34-41-26-16-7-17-27-41)45(56-33-40-24-14-6-15-25-40)44(55-32-39-22-12-5-13-23-39)43(59-49)35-54-31-38-20-10-4-11-21-38/h3-27,42-47H,28-35H2,1-2H3/t42-,43?,44-,45-,46+,47?,49-/m0/s1.
What are the key properties of methyl (3S,4S,6S,7S,10S)-10-acetyloxy-8-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate?
methyl (3S,4S,6S,7S,10S)-10-acetyloxy-8-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate has a molecular weight of 799.96 g/mol, XLogP of 7.48, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,6S,7S,10S)-10-acetyloxy-8-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate is sourced from PubChem (CID 59531316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).