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

C47H50INO7 — CID 134864838

IUPACmethyl (3R,6S,7S)-8-benzyl-10-iodo-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate
SMILESCOC(=O)[C@H]1N(Cc2ccccc2)CC(I)C[C@]12OC(COCc1ccccc1)[C@@H](OCc1ccccc1)C(OCc1ccccc1)C2OCc1ccccc1
InChIInChI=1S/C47H50INO7/c1-51-46(50)44-47(27-40(48)29-49(44)28-35-17-7-2-8-18-35)45(55-33-39-25-15-6-16-26-39)43(54-32-38-23-13-5-14-24-38)42(53-31-37-21-11-4-12-22-37)41(56-47)34-52-30-36-19-9-3-10-20-36/h2-26,40-45H,27-34H2,1H3/t40?,41?,42-,43?,44-,45?,47+/m1/s1
InChIKeySQSSTYXTGSLIDF-LNHJGWBPSA-N
MW867.82 g/mol
LogP8.35
Rot. Bonds16

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

methyl (3R,6S,7S)-8-benzyl-10-iodo-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate (PubChem CID 134864838) has the molecular formula C47H50INO7 and a molecular weight of 867.82 g/mol. Its IUPAC name is methyl (3R,6S,7S)-8-benzyl-10-iodo-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6S,7S)-8-benzyl-10-iodo-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate
PubChem CID134864838
Molecular FormulaC47H50INO7
Molecular Weight867.82 g/mol
Exact Mass867.26
IUPAC Namemethyl (3R,6S,7S)-8-benzyl-10-iodo-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate
SMILESCOC(=O)[C@H]1N(Cc2ccccc2)CC(I)C[C@]12OC(COCc1ccccc1)[C@@H](OCc1ccccc1)C(OCc1ccccc1)C2OCc1ccccc1
InChIInChI=1S/C47H50INO7/c1-51-46(50)44-47(27-40(48)29-49(44)28-35-17-7-2-8-18-35)45(55-33-39-25-15-6-16-26-39)43(54-32-38-23-13-5-14-24-38)42(53-31-37-21-11-4-12-22-37)41(56-47)34-52-30-36-19-9-3-10-20-36/h2-26,40-45H,27-34H2,1H3/t40?,41?,42-,43?,44-,45?,47+/m1/s1
InChIKeySQSSTYXTGSLIDF-LNHJGWBPSA-N
XLogP8.35
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.82
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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

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Related Compounds

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 (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
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
(2S,3S,4S,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-carbaldehyde
CID 57020099
methyl (1S,5S,8S,9S)-2-benzyl-3-(iodomethyl)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate
CID 59531305
methyl (2S)-2-(benzylamino)-2-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 59531309
methyl (3S,4S,6S,7S)-8-benzyl-10-iodo-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate
CID 59531310
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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6S,7S)-8-benzyl-10-iodo-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate?
The IUPAC name of 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) is methyl (3R,6S,7S)-8-benzyl-10-iodo-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate.
What is the SMILES notation for methyl (3R,6S,7S)-8-benzyl-10-iodo-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate?
The canonical SMILES for methyl (3R,6S,7S)-8-benzyl-10-iodo-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate is COC(=O)[C@H]1N(Cc2ccccc2)CC(I)C[C@]12OC(COCc1ccccc1)[C@@H](OCc1ccccc1)C(OCc1ccccc1)C2OCc1ccccc1.
What is the InChIKey of methyl (3R,6S,7S)-8-benzyl-10-iodo-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate?
The InChIKey is SQSSTYXTGSLIDF-LNHJGWBPSA-N. The full InChI is InChI=1S/C47H50INO7/c1-51-46(50)44-47(27-40(48)29-49(44)28-35-17-7-2-8-18-35)45(55-33-39-25-15-6-16-26-39)43(54-32-38-23-13-5-14-24-38)42(53-31-37-21-11-4-12-22-37)41(56-47)34-52-30-36-19-9-3-10-20-36/h2-26,40-45H,27-34H2,1H3/t40?,41?,42-,43?,44-,45?,47+/m1/s1.
What are the key properties of methyl (3R,6S,7S)-8-benzyl-10-iodo-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate?
methyl (3R,6S,7S)-8-benzyl-10-iodo-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate has a molecular weight of 867.82 g/mol, XLogP of 8.35, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6S,7S)-8-benzyl-10-iodo-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate is sourced from PubChem (CID 134864838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).