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

C38H41NO6 — CID 135018694

IUPACethyl (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
SMILESCCOC(=O)C1C(c2ccccc2)N[C@@H]2C1OC(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C38H41NO6/c1-2-42-38(40)32-33(30-21-13-6-14-22-30)39-34-36(32)45-31(26-41-23-27-15-7-3-8-16-27)35(43-24-28-17-9-4-10-18-28)37(34)44-25-29-19-11-5-12-20-29/h3-22,31-37,39H,2,23-26H2,1H3/t31?,32?,33?,34-,35-,36?,37-/m1/s1
InChIKeyGEYZQVLGVYNGCC-FEWYANIJSA-N
MW607.75 g/mol
LogP6.03
Rot. Bonds13

About 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

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 (PubChem CID 135018694) has the molecular formula C38H41NO6 and a molecular weight of 607.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID135018694
Molecular FormulaC38H41NO6
Molecular Weight607.75 g/mol
Exact Mass607.29
IUPAC Nameethyl (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
SMILESCCOC(=O)C1C(c2ccccc2)N[C@@H]2C1OC(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C38H41NO6/c1-2-42-38(40)32-33(30-21-13-6-14-22-30)39-34-36(32)45-31(26-41-23-27-15-7-3-8-16-27)35(43-24-28-17-9-4-10-18-28)37(34)44-25-29-19-11-5-12-20-29/h3-22,31-37,39H,2,23-26H2,1H3/t31?,32?,33?,34-,35-,36?,37-/m1/s1
InChIKeyGEYZQVLGVYNGCC-FEWYANIJSA-N
XLogP6.03
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.75
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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 (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
methyl (1S,3R)-3-(acetyloxymethyl)-2-benzyl-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate
CID 68326484

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1C(c2ccccc2)N[C@@H]2C1OC(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is GEYZQVLGVYNGCC-FEWYANIJSA-N. The full InChI is InChI=1S/C38H41NO6/c1-2-42-38(40)32-33(30-21-13-6-14-22-30)39-34-36(32)45-31(26-41-23-27-15-7-3-8-16-27)35(43-24-28-17-9-4-10-18-28)37(34)44-25-29-19-11-5-12-20-29/h3-22,31-37,39H,2,23-26H2,1H3/t31?,32?,33?,34-,35-,36?,37-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 607.75 g/mol, XLogP of 6.03, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135018694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).