ethyl (4S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate

C26H29NO7 — CID 166448649

IUPACethyl (4S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)[C@H]1ON=C([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H29NO7/c1-4-29-24(28)20-18(17-13-9-6-10-14-17)19(27-34-20)21-22(30-15-16-11-7-5-8-12-16)23-25(31-21)33-26(2,3)32-23/h5-14,18,20-23,25H,4,15H2,1-3H3/t18-,20-,21+,22-,23+,25+/m0/s1
InChIKeyOBLNURVFYKJUPC-FFGSHTRASA-N
MW467.52 g/mol
LogP3.55
Rot. Bonds7

About ethyl (4S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate

ethyl (4S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 166448649) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is ethyl (4S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID166448649
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Nameethyl (4S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)[C@H]1ON=C([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H29NO7/c1-4-29-24(28)20-18(17-13-9-6-10-14-17)19(27-34-20)21-22(30-15-16-11-7-5-8-12-16)23-25(31-21)33-26(2,3)32-23/h5-14,18,20-23,25H,4,15H2,1-3H3/t18-,20-,21+,22-,23+,25+/m0/s1
InChIKeyOBLNURVFYKJUPC-FFGSHTRASA-N
XLogP3.55
TPSA84.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (4S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate with MolForge

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Related Compounds

ethyl 3-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 101017637
methyl (5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 166448651
methyl (3aR,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 71166517
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl chloride
CID 15221190
ethyl (2S,3S)-3-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzylaziridine-2-carboxylate
CID 101377353
(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
CID 54680737
(3aR,5R,6aS)-5-cyclopropyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 162493069
2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 123659975
ethyl 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate
CID 135442769
[2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate
CID 14212520
[(3aR,5R,6R,7S,7aR)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 10927804
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl (4S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 166448649) is ethyl (4S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl (4S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate is CCOC(=O)[C@H]1ON=C([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (4S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is OBLNURVFYKJUPC-FFGSHTRASA-N. The full InChI is InChI=1S/C26H29NO7/c1-4-29-24(28)20-18(17-13-9-6-10-14-17)19(27-34-20)21-22(30-15-16-11-7-5-8-12-16)23-25(31-21)33-26(2,3)32-23/h5-14,18,20-23,25H,4,15H2,1-3H3/t18-,20-,21+,22-,23+,25+/m0/s1.
What are the key properties of ethyl (4S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
ethyl (4S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 467.52 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 166448649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).