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

C40H43NO8 — CID 102416803

IUPACethyl (6R,8R,9R,10S,11R)-9,10,11-tris(phenylmethoxy)-8-(phenylmethoxymethyl)-1,7-dioxa-2-azaspiro[5.5]undec-2-ene-3-carboxylate
SMILESCCOC(=O)C1=NO[C@@]2(CC1)O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2OCc1ccccc1
InChIInChI=1S/C40H43NO8/c1-2-44-39(42)34-23-24-40(49-41-34)38(47-28-33-21-13-6-14-22-33)37(46-27-32-19-11-5-12-20-32)36(45-26-31-17-9-4-10-18-31)35(48-40)29-43-25-30-15-7-3-8-16-30/h3-22,35-38H,2,23-29H2,1H3/t35-,36-,37+,38-,40-/m1/s1
InChIKeyHVMUEKAOGPLSDR-DROOIBKBSA-N
MW665.78 g/mol
LogP6.78
Rot. Bonds15

About 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

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 (PubChem CID 102416803) has the molecular formula C40H43NO8 and a molecular weight of 665.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (6R,8R,9R,10S,11R)-9,10,11-tris(phenylmethoxy)-8-(phenylmethoxymethyl)-1,7-dioxa-2-azaspiro[5.5]undec-2-ene-3-carboxylate
PubChem CID102416803
Molecular FormulaC40H43NO8
Molecular Weight665.78 g/mol
Exact Mass665.30
IUPAC Nameethyl (6R,8R,9R,10S,11R)-9,10,11-tris(phenylmethoxy)-8-(phenylmethoxymethyl)-1,7-dioxa-2-azaspiro[5.5]undec-2-ene-3-carboxylate
SMILESCCOC(=O)C1=NO[C@@]2(CC1)O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2OCc1ccccc1
InChIInChI=1S/C40H43NO8/c1-2-44-39(42)34-23-24-40(49-41-34)38(47-28-33-21-13-6-14-22-33)37(46-27-32-19-11-5-12-20-32)36(45-26-31-17-9-4-10-18-31)35(48-40)29-43-25-30-15-7-3-8-16-30/h3-22,35-38H,2,23-29H2,1H3/t35-,36-,37+,38-,40-/m1/s1
InChIKeyHVMUEKAOGPLSDR-DROOIBKBSA-N
XLogP6.78
TPSA94.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.78
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
[(2S,3R,4S,5R,6R)-2-ethoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
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ethyl 6-(phenylmethoxymethyl)-5,6-dihydro-4H-oxazine-3-carboxylate
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(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
ethyl 2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-2-yl]acetate
CID 101190988
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
(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
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2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
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1-[(2R,3S,4S,5R)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,6-dioxa-9-thiaspiro[4.5]dec-7-en-8-yl]ethanone
CID 100942077

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=NO[C@@]2(CC1)O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is HVMUEKAOGPLSDR-DROOIBKBSA-N. The full InChI is InChI=1S/C40H43NO8/c1-2-44-39(42)34-23-24-40(49-41-34)38(47-28-33-21-13-6-14-22-33)37(46-27-32-19-11-5-12-20-32)36(45-26-31-17-9-4-10-18-31)35(48-40)29-43-25-30-15-7-3-8-16-30/h3-22,35-38H,2,23-29H2,1H3/t35-,36-,37+,38-,40-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 665.78 g/mol, XLogP of 6.78, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102416803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).