(2R)-2-[(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-3-methyl-8-trimethylsilyloct-1-en-7-ynyl]-2,3-dihydropyran-6-one

C23H40O5Si2 — CID 44556779

IUPAC(2R)-2-[(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-3-methyl-8-trimethylsilyloct-1-en-7-ynyl]-2,3-dihydropyran-6-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H](C#C[Si](C)(C)C)C[C@@H](O)[C@](C)(O)/C=C/[C@H]1CC=CC(=O)O1
InChIInChI=1S/C23H40O5Si2/c1-22(2,3)30(8,9)28-19(14-16-29(5,6)7)17-20(24)23(4,26)15-13-18-11-10-12-21(25)27-18/h10,12-13,15,18-20,24,26H,11,17H2,1-9H3/b15-13+/t18-,19+,20-,23-/m1/s1
InChIKeyJBZCPFQWNBPXJR-ZKIQIYNKSA-N
MW452.74 g/mol
LogP4.19
Rot. Bonds7

About (2R)-2-[(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-3-methyl-8-trimethylsilyloct-1-en-7-ynyl]-2,3-dihydropyran-6-one

(2R)-2-[(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-3-methyl-8-trimethylsilyloct-1-en-7-ynyl]-2,3-dihydropyran-6-one (PubChem CID 44556779) has the molecular formula C23H40O5Si2 and a molecular weight of 452.74 g/mol. Its IUPAC name is (2R)-2-[(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-3-methyl-8-trimethylsilyloct-1-en-7-ynyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-3-methyl-8-trimethylsilyloct-1-en-7-ynyl]-2,3-dihydropyran-6-one
PubChem CID44556779
Molecular FormulaC23H40O5Si2
Molecular Weight452.74 g/mol
Exact Mass452.24
IUPAC Name(2R)-2-[(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-3-methyl-8-trimethylsilyloct-1-en-7-ynyl]-2,3-dihydropyran-6-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H](C#C[Si](C)(C)C)C[C@@H](O)[C@](C)(O)/C=C/[C@H]1CC=CC(=O)O1
InChIInChI=1S/C23H40O5Si2/c1-22(2,3)30(8,9)28-19(14-16-29(5,6)7)17-20(24)23(4,26)15-13-18-11-10-12-21(25)27-18/h10,12-13,15,18-20,24,26H,11,17H2,1-9H3/b15-13+/t18-,19+,20-,23-/m1/s1
InChIKeyJBZCPFQWNBPXJR-ZKIQIYNKSA-N
XLogP4.19
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.74
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-8-trimethylsilyloct-1-en-7-yne-3,4-diol
CID 66524636
(2R)-2-[(1E,3R,4R,6R,7Z)-3,4,6-trihydroxy-8-iodo-3-methylocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 11361397
(2R)-2-[(E,3R,4R)-4-hydroxy-3-(methoxymethoxy)-3-methyl-6-oxo-8-trimethylsilyloct-1-en-7-ynyl]-2,3-dihydropyran-6-one
CID 11234363
(2R)-2-[(1E,4S,6R,8R,9E)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-10-phenyldeca-1,9-dienyl]-2,3-dihydropyran-6-one
CID 134844585
(2R)-2-[(E)-2-[(5R)-5-[(2R)-2-hydroxy-4-trimethylsilylbut-3-ynyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one
CID 134939189
(2R)-2-[(1E,3R,4R,6S,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 101217869
[(1E,3S,4R,6R,7E,9E,11E)-3,6,13-trihydroxy-3-methyl-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate
CID 51528193
(2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-8-iodo-3-methyl-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one
CID 11285603
(2R)-2-[(3R,6R)-4-dihydroxyphosphinothioyloxy-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one
CID 123589468
(2S)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal
CID 177426668
(E,2S)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal
CID 101383051
(2R)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal
CID 177396368

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-3-methyl-8-trimethylsilyloct-1-en-7-ynyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-3-methyl-8-trimethylsilyloct-1-en-7-ynyl]-2,3-dihydropyran-6-one (CID 44556779) is (2R)-2-[(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-3-methyl-8-trimethylsilyloct-1-en-7-ynyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-3-methyl-8-trimethylsilyloct-1-en-7-ynyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-3-methyl-8-trimethylsilyloct-1-en-7-ynyl]-2,3-dihydropyran-6-one is CC(C)(C)[Si](C)(C)O[C@@H](C#C[Si](C)(C)C)C[C@@H](O)[C@](C)(O)/C=C/[C@H]1CC=CC(=O)O1.
What is the InChIKey of (2R)-2-[(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-3-methyl-8-trimethylsilyloct-1-en-7-ynyl]-2,3-dihydropyran-6-one?
The InChIKey is JBZCPFQWNBPXJR-ZKIQIYNKSA-N. The full InChI is InChI=1S/C23H40O5Si2/c1-22(2,3)30(8,9)28-19(14-16-29(5,6)7)17-20(24)23(4,26)15-13-18-11-10-12-21(25)27-18/h10,12-13,15,18-20,24,26H,11,17H2,1-9H3/b15-13+/t18-,19+,20-,23-/m1/s1.
What are the key properties of (2R)-2-[(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-3-methyl-8-trimethylsilyloct-1-en-7-ynyl]-2,3-dihydropyran-6-one?
(2R)-2-[(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-3-methyl-8-trimethylsilyloct-1-en-7-ynyl]-2,3-dihydropyran-6-one has a molecular weight of 452.74 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-3-methyl-8-trimethylsilyloct-1-en-7-ynyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 44556779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).