7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]octane-1,2,3-trione

C34H59NO6Si2 — CID 134917824

IUPAC7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]octane-1,2,3-trione
SMILESCC(CCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)C(=O)C(=O)N1CCCC[C@H]1COCc1ccccc1
InChIInChI=1S/C34H59NO6Si2/c1-26(20-21-29(41-43(10,11)34(5,6)7)25-40-42(8,9)33(2,3)4)30(36)31(37)32(38)35-22-16-15-19-28(35)24-39-23-27-17-13-12-14-18-27/h12-14,17-18,26,28-29H,15-16,19-25H2,1-11H3/t26?,28-,29?/m0/s1
InChIKeyUOCOUUYNMCCZAF-STJKXBAKSA-N
MW634.02 g/mol
LogP7.55
Rot. Bonds15

About 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]octane-1,2,3-trione

7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]octane-1,2,3-trione (PubChem CID 134917824) has the molecular formula C34H59NO6Si2 and a molecular weight of 634.02 g/mol. Its IUPAC name is 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]octane-1,2,3-trione.

Molecular Properties

Compound Name7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]octane-1,2,3-trione
PubChem CID134917824
Molecular FormulaC34H59NO6Si2
Molecular Weight634.02 g/mol
Exact Mass633.39
IUPAC Name7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]octane-1,2,3-trione
SMILESCC(CCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)C(=O)C(=O)N1CCCC[C@H]1COCc1ccccc1
InChIInChI=1S/C34H59NO6Si2/c1-26(20-21-29(41-43(10,11)34(5,6)7)25-40-42(8,9)33(2,3)4)30(36)31(37)32(38)35-22-16-15-19-28(35)24-39-23-27-17-13-12-14-18-27/h12-14,17-18,26,28-29H,15-16,19-25H2,1-11H3/t26?,28-,29?/m0/s1
InChIKeyUOCOUUYNMCCZAF-STJKXBAKSA-N
XLogP7.55
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.02
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]oct-2-yn-1-one
CID 134872604
benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2,3-dioxooctanoyl]pyrrolidine-2-carboxylate
CID 134917530
7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]heptane-1,2,3-trione
CID 134917716
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(2R)-2-phenylmethoxypropanoyl]piperidin-2-one
CID 134941892
(3S,5S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-(2-oxopropyl)-3-phenylmethoxypyrrolidin-2-one
CID 162415175
(9E,11S)-8-[tert-butyl(dimethyl)silyl]oxy-1,11-dimethyl-12-[(E)-4-phenylmethoxybut-2-en-2-yl]-1-azacyclododec-9-en-2-one
CID 59865188
Benzyl 5-acetyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate
CID 66593628
Benzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4-oxopiperidine-1-carboxylate
CID 66593752
(9E,11S,12S)-8-[tert-butyl(dimethyl)silyl]oxy-1,11-dimethyl-12-[(E)-4-phenylmethoxybut-2-en-2-yl]-1-azacyclododec-9-en-2-one
CID 69234744
(11S,12S)-8-[tert-butyl(dimethyl)silyl]oxy-1,11-dimethyl-12-(4-phenylmethoxybut-2-en-2-yl)-1-azacyclododec-9-en-2-one
CID 69234747
(11S)-8-[tert-butyl(dimethyl)silyl]oxy-1,11-dimethyl-12-(4-phenylmethoxybut-2-en-2-yl)-1-azacyclododec-9-en-2-one
CID 90942344
(9Z,11S,12S)-8-[tert-butyl(dimethyl)silyl]oxy-1,11-dimethyl-12-[(E)-4-phenylmethoxybut-2-en-2-yl]-1-azacyclododec-9-en-2-one
CID 140532967

Frequently Asked Questions

What is the IUPAC name of 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]octane-1,2,3-trione?
The IUPAC name of 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]octane-1,2,3-trione (CID 134917824) is 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]octane-1,2,3-trione.
What is the SMILES notation for 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]octane-1,2,3-trione?
The canonical SMILES for 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]octane-1,2,3-trione is CC(CCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)C(=O)C(=O)N1CCCC[C@H]1COCc1ccccc1.
What is the InChIKey of 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]octane-1,2,3-trione?
The InChIKey is UOCOUUYNMCCZAF-STJKXBAKSA-N. The full InChI is InChI=1S/C34H59NO6Si2/c1-26(20-21-29(41-43(10,11)34(5,6)7)25-40-42(8,9)33(2,3)4)30(36)31(37)32(38)35-22-16-15-19-28(35)24-39-23-27-17-13-12-14-18-27/h12-14,17-18,26,28-29H,15-16,19-25H2,1-11H3/t26?,28-,29?/m0/s1.
What are the key properties of 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]octane-1,2,3-trione?
7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]octane-1,2,3-trione has a molecular weight of 634.02 g/mol, XLogP of 7.55, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]octane-1,2,3-trione is sourced from PubChem (CID 134917824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).