tert-butyl (E,4R,5R)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,4-dimethylpent-2-enoate

C40H64O9Si — CID 135545497

IUPACtert-butyl (E,4R,5R)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,4-dimethylpent-2-enoate
SMILESC/C(=C\C(=O)OC(C)(C)C)[C@@](C)(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[C@H]1[C@@H]1CC[C@H]2O[C@@]3(CC[C@]2(C)O1)O[C@@H](COCc1ccccc1)C[C@@H]3C
InChIInChI=1S/C40H64O9Si/c1-26(23-32(41)48-36(3,4)5)39(10,42)35(49-50(11,12)37(6,7)8)34-33(44-34)30-18-19-31-38(9,46-30)20-21-40(47-31)27(2)22-29(45-40)25-43-24-28-16-14-13-15-17-28/h13-17,23,27,29-31,33-35,42H,18-22,24-25H2,1-12H3/b26-23+/t27-,29+,30-,31+,33-,34-,35+,38-,39+,40+/m0/s1
InChIKeyPINGBNPOMFHJKA-AZTTUDGUSA-N
MW717.03 g/mol
LogP7.64
Rot. Bonds11

About tert-butyl (E,4R,5R)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,4-dimethylpent-2-enoate

tert-butyl (E,4R,5R)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,4-dimethylpent-2-enoate (PubChem CID 135545497) has the molecular formula C40H64O9Si and a molecular weight of 717.03 g/mol. Its IUPAC name is tert-butyl (E,4R,5R)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,4-dimethylpent-2-enoate.

Molecular Properties

Compound Nametert-butyl (E,4R,5R)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,4-dimethylpent-2-enoate
PubChem CID135545497
Molecular FormulaC40H64O9Si
Molecular Weight717.03 g/mol
Exact Mass716.43
IUPAC Nametert-butyl (E,4R,5R)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,4-dimethylpent-2-enoate
SMILESC/C(=C\C(=O)OC(C)(C)C)[C@@](C)(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[C@H]1[C@@H]1CC[C@H]2O[C@@]3(CC[C@]2(C)O1)O[C@@H](COCc1ccccc1)C[C@@H]3C
InChIInChI=1S/C40H64O9Si/c1-26(23-32(41)48-36(3,4)5)39(10,42)35(49-50(11,12)37(6,7)8)34-33(44-34)30-18-19-31-38(9,46-30)20-21-40(47-31)27(2)22-29(45-40)25-43-24-28-16-14-13-15-17-28/h13-17,23,27,29-31,33-35,42H,18-22,24-25H2,1-12H3/b26-23+/t27-,29+,30-,31+,33-,34-,35+,38-,39+,40+/m0/s1
InChIKeyPINGBNPOMFHJKA-AZTTUDGUSA-N
XLogP7.64
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.03
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl (E,4R,5R)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,4-dimethylpent-2-enoate with MolForge

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Related Compounds

tert-butyl (2E,4E)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-3,4-dimethylpenta-2,4-dienoate
CID 134982180
methyl (E,4R)-4-[(3aR,4R,6R,7aR)-4-[(4S,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate
CID 15605791
tert-butyl 3-[(5aS,6S,8S,9aR)-2,2,5a-trimethyl-8-(phenylmethoxymethyl)-4,5,6,8,9,9a-hexahydropyrano[4,3-d][1,3]dioxepin-6-yl]propanoate
CID 134938106
(Z,8R)-8-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]non-2-ene-1,4-diol
CID 11226216
2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid
CID 16720254
tert-butyl N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 66622747
tert-butyl-dimethyl-[[(1S,3R,5R,6S)-1-methyl-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]silane
CID 11382951
methyl (E)-4-[(2R,3S,4aR,6S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]but-2-enoate
CID 11966508
3-methyl-2-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 150125273
tert-butyl (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate
CID 10937677
benzyl (2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-[(2R,5S)-5-[(2S)-2-[(2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-2-yl]propanoyl]oxypropyl]oxolan-2-yl]propanoyl]oxypropyl]oxolan-2-yl]propanoyl]oxypropyl]oxolan-2-yl]propanoate
CID 135023645
[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-2,3-dimethyl-5-phenylmethoxypentan-2-yl] carbamate
CID 151727457

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,4R,5R)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,4-dimethylpent-2-enoate?
The IUPAC name of tert-butyl (E,4R,5R)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,4-dimethylpent-2-enoate (CID 135545497) is tert-butyl (E,4R,5R)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,4-dimethylpent-2-enoate.
What is the SMILES notation for tert-butyl (E,4R,5R)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,4-dimethylpent-2-enoate?
The canonical SMILES for tert-butyl (E,4R,5R)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,4-dimethylpent-2-enoate is C/C(=C\C(=O)OC(C)(C)C)[C@@](C)(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[C@H]1[C@@H]1CC[C@H]2O[C@@]3(CC[C@]2(C)O1)O[C@@H](COCc1ccccc1)C[C@@H]3C.
What is the InChIKey of tert-butyl (E,4R,5R)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,4-dimethylpent-2-enoate?
The InChIKey is PINGBNPOMFHJKA-AZTTUDGUSA-N. The full InChI is InChI=1S/C40H64O9Si/c1-26(23-32(41)48-36(3,4)5)39(10,42)35(49-50(11,12)37(6,7)8)34-33(44-34)30-18-19-31-38(9,46-30)20-21-40(47-31)27(2)22-29(45-40)25-43-24-28-16-14-13-15-17-28/h13-17,23,27,29-31,33-35,42H,18-22,24-25H2,1-12H3/b26-23+/t27-,29+,30-,31+,33-,34-,35+,38-,39+,40+/m0/s1.
What are the key properties of tert-butyl (E,4R,5R)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,4-dimethylpent-2-enoate?
tert-butyl (E,4R,5R)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,4-dimethylpent-2-enoate has a molecular weight of 717.03 g/mol, XLogP of 7.64, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,4R,5R)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,4-dimethylpent-2-enoate is sourced from PubChem (CID 135545497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).