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

C42H47NO8 — CID 134865066

IUPACmethyl (3S,4R,6R,7S,10S)-10-acetyloxy-8-benzyl-3,4-bis(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@@]12C[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(COCc1ccccc1)O2
InChIInChI=1S/C42H47NO8/c1-31(44)50-36-23-42(40(41(45)46-2)43(26-36)25-32-15-7-3-8-16-32)24-37(48-28-34-19-11-5-12-20-34)39(49-29-35-21-13-6-14-22-35)38(51-42)30-47-27-33-17-9-4-10-18-33/h3-22,36-40H,23-30H2,1-2H3/t36-,37+,38?,39-,40+,42+/m0/s1
InChIKeyUATCQCKQGJYKDT-SZVFFSHVSA-N
MW693.84 g/mol
LogP6.28
Rot. Bonds14

About 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

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 (PubChem CID 134865066) has the molecular formula C42H47NO8 and a molecular weight of 693.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (3S,4R,6R,7S,10S)-10-acetyloxy-8-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate
PubChem CID134865066
Molecular FormulaC42H47NO8
Molecular Weight693.84 g/mol
Exact Mass693.33
IUPAC Namemethyl (3S,4R,6R,7S,10S)-10-acetyloxy-8-benzyl-3,4-bis(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@@]12C[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(COCc1ccccc1)O2
InChIInChI=1S/C42H47NO8/c1-31(44)50-36-23-42(40(41(45)46-2)43(26-36)25-32-15-7-3-8-16-32)24-37(48-28-34-19-11-5-12-20-34)39(49-29-35-21-13-6-14-22-35)38(51-42)30-47-27-33-17-9-4-10-18-33/h3-22,36-40H,23-30H2,1-2H3/t36-,37+,38?,39-,40+,42+/m0/s1
InChIKeyUATCQCKQGJYKDT-SZVFFSHVSA-N
XLogP6.28
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.84
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 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 (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
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
1-[3,4,5-Tris(phenylmethoxy)-6[(phenylmethoxy) methyl]-1-(phenylmethyl)-2-piperidinyl]-1,4-butanediol 1-benzoate
CID 53840815
3,4,5-Tris(phenylmethoxy)-6-[(phenylmethoxy) methyl]-1-(phenylmethyl)-alpha-(2-propenyl)-2-piperidinemethanol benzoate
CID 53884909

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1N(Cc2ccccc2)C[C@@H](OC(C)=O)C[C@@]12C[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(COCc1ccccc1)O2.
What is the InChIKey of 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?
The InChIKey is UATCQCKQGJYKDT-SZVFFSHVSA-N. The full InChI is InChI=1S/C42H47NO8/c1-31(44)50-36-23-42(40(41(45)46-2)43(26-36)25-32-15-7-3-8-16-32)24-37(48-28-34-19-11-5-12-20-34)39(49-29-35-21-13-6-14-22-35)38(51-42)30-47-27-33-17-9-4-10-18-33/h3-22,36-40H,23-30H2,1-2H3/t36-,37+,38?,39-,40+,42+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 693.84 g/mol, XLogP of 6.28, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134865066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).