ethyl (3R,5R,6R,7S,8R)-2-benzyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate

C46H49NO8 — CID 101232463

IUPACethyl (3R,5R,6R,7S,8R)-2-benzyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@]2(OC(COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)ON1Cc1ccccc1
InChIInChI=1S/C46H49NO8/c1-2-50-45(48)40-28-46(55-47(40)29-35-18-8-3-9-19-35)44(53-33-39-26-16-7-17-27-39)43(52-32-38-24-14-6-15-25-38)42(51-31-37-22-12-5-13-23-37)41(54-46)34-49-30-36-20-10-4-11-21-36/h3-27,40-44H,2,28-34H2,1H3/t40-,41?,42-,43+,44-,46-/m1/s1
InChIKeyNNDBUSVQPGXRHA-MAHSIZNPSA-N
MW743.90 g/mol
LogP7.82
Rot. Bonds17

About ethyl (3R,5R,6R,7S,8R)-2-benzyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate

ethyl (3R,5R,6R,7S,8R)-2-benzyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate (PubChem CID 101232463) has the molecular formula C46H49NO8 and a molecular weight of 743.90 g/mol. Its IUPAC name is ethyl (3R,5R,6R,7S,8R)-2-benzyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,5R,6R,7S,8R)-2-benzyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate
PubChem CID101232463
Molecular FormulaC46H49NO8
Molecular Weight743.90 g/mol
Exact Mass743.35
IUPAC Nameethyl (3R,5R,6R,7S,8R)-2-benzyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@]2(OC(COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)ON1Cc1ccccc1
InChIInChI=1S/C46H49NO8/c1-2-50-45(48)40-28-46(55-47(40)29-35-18-8-3-9-19-35)44(53-33-39-26-16-7-17-27-39)43(52-32-38-24-14-6-15-25-38)42(51-31-37-22-12-5-13-23-37)41(54-46)34-49-30-36-20-10-4-11-21-36/h3-27,40-44H,2,28-34H2,1H3/t40-,41?,42-,43+,44-,46-/m1/s1
InChIKeyNNDBUSVQPGXRHA-MAHSIZNPSA-N
XLogP7.82
TPSA84.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.90
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (3R,5R,6R,7S,8R)-2-benzyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate with MolForge

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Related Compounds

ethyl (6R,8R,9R,10S,11R)-9,10,11-tris(phenylmethoxy)-8-(phenylmethoxymethyl)-1,7-dioxa-2-azaspiro[5.5]undec-2-ene-3-carboxylate
CID 102416803
(1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane
CID 101140893
ethyl (3R,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate
CID 10912885
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
methyl (3S,4R,6S,7S)-8-benzyl-10-iodo-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate
CID 140555028
(5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-2-ene
CID 134833756
(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 14445991
(2S,3S,4R,5S,6R,8S)-8,9,9-trimethyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane
CID 122383294
(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263
[(2S,3R,4S,5R,6R)-2-ethoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 15756018
ethyl 2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-2-yl]acetate
CID 101190988
(1S,2R,3R,5S,8S,9S,10R,11S)-1,2,9,10-tetrakis(phenylmethoxy)-3,11-bis(phenylmethoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane
CID 102255376

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5R,6R,7S,8R)-2-benzyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate?
The IUPAC name of ethyl (3R,5R,6R,7S,8R)-2-benzyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate (CID 101232463) is ethyl (3R,5R,6R,7S,8R)-2-benzyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for ethyl (3R,5R,6R,7S,8R)-2-benzyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for ethyl (3R,5R,6R,7S,8R)-2-benzyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate is CCOC(=O)[C@H]1C[C@@]2(OC(COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)ON1Cc1ccccc1.
What is the InChIKey of ethyl (3R,5R,6R,7S,8R)-2-benzyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate?
The InChIKey is NNDBUSVQPGXRHA-MAHSIZNPSA-N. The full InChI is InChI=1S/C46H49NO8/c1-2-50-45(48)40-28-46(55-47(40)29-35-18-8-3-9-19-35)44(53-33-39-26-16-7-17-27-39)43(52-32-38-24-14-6-15-25-38)42(51-31-37-22-12-5-13-23-37)41(54-46)34-49-30-36-20-10-4-11-21-36/h3-27,40-44H,2,28-34H2,1H3/t40-,41?,42-,43+,44-,46-/m1/s1.
What are the key properties of ethyl (3R,5R,6R,7S,8R)-2-benzyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate?
ethyl (3R,5R,6R,7S,8R)-2-benzyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate has a molecular weight of 743.90 g/mol, XLogP of 7.82, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5R,6R,7S,8R)-2-benzyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 101232463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).