ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxypropanoate

C47H54Cl6N2O15 — CID 102233178

IUPACethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxypropanoate
SMILESC=CCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2NC(=O)OCC(Cl)(Cl)Cl)[C@H](O[C@H](C)C(=O)OCC)[C@H]1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C47H54Cl6N2O15/c1-4-21-61-42-35(55-45(58)65-27-47(51,52)53)39(66-28(3)40(56)60-5-2)37(32(67-42)24-59-22-29-15-9-6-10-16-29)70-43-34(54-44(57)64-26-46(48,49)50)38(62-23-30-17-11-7-12-18-30)36-33(68-43)25-63-41(69-36)31-19-13-8-14-20-31/h4,6-20,28,32-39,41-43H,1,5,21-27H2,2-3H3,(H,54,57)(H,55,58)/t28-,32-,33-,34-,35-,36-,37-,38-,39-,41-,42+,43+/m1/s1
InChIKeyAWKRLDPNOZHQHN-LOPDXVRPSA-N
MW1099.67 g/mol
LogP8.21
Rot. Bonds21

About ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxypropanoate

ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxypropanoate (PubChem CID 102233178) has the molecular formula C47H54Cl6N2O15 and a molecular weight of 1099.67 g/mol. Its IUPAC name is ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxypropanoate
PubChem CID102233178
Molecular FormulaC47H54Cl6N2O15
Molecular Weight1099.67 g/mol
Exact Mass1096.17
IUPAC Nameethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxypropanoate
SMILESC=CCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2NC(=O)OCC(Cl)(Cl)Cl)[C@H](O[C@H](C)C(=O)OCC)[C@H]1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C47H54Cl6N2O15/c1-4-21-61-42-35(55-45(58)65-27-47(51,52)53)39(66-28(3)40(56)60-5-2)37(32(67-42)24-59-22-29-15-9-6-10-16-29)70-43-34(54-44(57)64-26-46(48,49)50)38(62-23-30-17-11-7-12-18-30)36-33(68-43)25-63-41(69-36)31-19-13-8-14-20-31/h4,6-20,28,32-39,41-43H,1,5,21-27H2,2-3H3,(H,54,57)(H,55,58)/t28-,32-,33-,34-,35-,36-,37-,38-,39-,41-,42+,43+/m1/s1
InChIKeyAWKRLDPNOZHQHN-LOPDXVRPSA-N
XLogP8.21
TPSA186.03 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.67
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxypropanoate with MolForge

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Related Compounds

2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 135017387
N-[(2S,3R,4R,5S,6R)-5-[[(2S,4aR,6S,7R,8R,8aR)-2-phenyl-8-prop-2-enoxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide
CID 53376186
[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3-[(2R,3R,4S,5S,6R)-5-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 101438834
[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-6-prop-2-enoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3S)-3-phenylmethoxytetradecanoate
CID 11007297
2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-bis(phenylmethoxy)phosphoryloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
CID 67538595
2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
CID 139836759
2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propan-2-yloxyoxan-3-yl]carbamate
CID 102322591
(4aR,6S,7R,8S,8aS)-6-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102240967
N-[(2S,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 94004997
N-[(2R,3R,4R,5S,6R)-6-[[(2S,4aR,7R,8S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 10843152
[(6S,7R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate
CID 91261038
ethyl (2S,3S)-3-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]-1-benzoylaziridine-2-carboxylate
CID 102037639

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxypropanoate?
The IUPAC name of ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxypropanoate (CID 102233178) is ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxypropanoate.
What is the SMILES notation for ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxypropanoate?
The canonical SMILES for ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxypropanoate is C=CCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2NC(=O)OCC(Cl)(Cl)Cl)[C@H](O[C@H](C)C(=O)OCC)[C@H]1NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxypropanoate?
The InChIKey is AWKRLDPNOZHQHN-LOPDXVRPSA-N. The full InChI is InChI=1S/C47H54Cl6N2O15/c1-4-21-61-42-35(55-45(58)65-27-47(51,52)53)39(66-28(3)40(56)60-5-2)37(32(67-42)24-59-22-29-15-9-6-10-16-29)70-43-34(54-44(57)64-26-46(48,49)50)38(62-23-30-17-11-7-12-18-30)36-33(68-43)25-63-41(69-36)31-19-13-8-14-20-31/h4,6-20,28,32-39,41-43H,1,5,21-27H2,2-3H3,(H,54,57)(H,55,58)/t28-,32-,33-,34-,35-,36-,37-,38-,39-,41-,42+,43+/m1/s1.
What are the key properties of ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxypropanoate?
ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxypropanoate has a molecular weight of 1099.67 g/mol, XLogP of 8.21, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxypropanoate is sourced from PubChem (CID 102233178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).