[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate

C30H43NO9Si — CID 44517436

IUPAC[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@H]1[C@H](O)[C@@H](N2C(=O)C(C)=C(C)C2=O)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C30H43NO9Si/c1-18(32)14-15-23(33)39-26-22(17-37-16-21-12-10-9-11-13-21)38-29(40-41(7,8)30(4,5)6)24(25(26)34)31-27(35)19(2)20(3)28(31)36/h9-13,22,24-26,29,34H,14-17H2,1-8H3/t22-,24-,25-,26-,29+/m1/s1
InChIKeyQFWYCCOSCLPXDN-JJMUUSAGSA-N
MW589.76 g/mol
LogP3.67
Rot. Bonds11

About [(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate

[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate (PubChem CID 44517436) has the molecular formula C30H43NO9Si and a molecular weight of 589.76 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate
PubChem CID44517436
Molecular FormulaC30H43NO9Si
Molecular Weight589.76 g/mol
Exact Mass589.27
IUPAC Name[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@H]1[C@H](O)[C@@H](N2C(=O)C(C)=C(C)C2=O)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C30H43NO9Si/c1-18(32)14-15-23(33)39-26-22(17-37-16-21-12-10-9-11-13-21)38-29(40-41(7,8)30(4,5)6)24(25(26)34)31-27(35)19(2)20(3)28(31)36/h9-13,22,24-26,29,34H,14-17H2,1-8H3/t22-,24-,25-,26-,29+/m1/s1
InChIKeyQFWYCCOSCLPXDN-JJMUUSAGSA-N
XLogP3.67
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.76
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione
CID 101446803
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 10606551
[(2R,3S,4R,5R,6R)-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
CID 102502552
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 53360780
(2R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol
CID 71166590
[(2S,3R,4R,5S,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl] pent-4-enoate
CID 10963726
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)-3,5-dihydroxyoxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-(4-oxopentanoyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate
CID 11126147
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 10653416
[(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 101364535
2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 11361963
1-[(2S,3R,4R,5S,6R)-5-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione
CID 11051208
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 101003980

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate (CID 44517436) is [(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@H]1[C@H](O)[C@@H](N2C(=O)C(C)=C(C)C2=O)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]1COCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate?
The InChIKey is QFWYCCOSCLPXDN-JJMUUSAGSA-N. The full InChI is InChI=1S/C30H43NO9Si/c1-18(32)14-15-23(33)39-26-22(17-37-16-21-12-10-9-11-13-21)38-29(40-41(7,8)30(4,5)6)24(25(26)34)31-27(35)19(2)20(3)28(31)36/h9-13,22,24-26,29,34H,14-17H2,1-8H3/t22-,24-,25-,26-,29+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate?
[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate has a molecular weight of 589.76 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 44517436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).