[tert-butyl(dimethyl)silyl] (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate

C35H66O8Si2 — CID 10055251

IUPAC[tert-butyl(dimethyl)silyl] (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate
SMILESCOCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H]([C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)CCC1OCCO1)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H66O8Si2/c1-25(13-18-31-39-21-22-40-31)32(33(36)43-45(11,12)35(5,6)7)26-14-15-27-28(16-17-29(27)41-24-38-20-19-37-8)30(23-26)42-44(9,10)34(2,3)4/h14-15,25-32H,13,16-24H2,1-12H3/t25-,26+,27+,28+,29-,30-,32+/m0/s1
InChIKeyBDTKQPHVSCGNTQ-LOCNYWGDSA-N
MW671.08 g/mol
LogP7.94
Rot. Bonds15

About [tert-butyl(dimethyl)silyl] (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate

[tert-butyl(dimethyl)silyl] (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate (PubChem CID 10055251) has the molecular formula C35H66O8Si2 and a molecular weight of 671.08 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate
PubChem CID10055251
Molecular FormulaC35H66O8Si2
Molecular Weight671.08 g/mol
Exact Mass670.43
IUPAC Name[tert-butyl(dimethyl)silyl] (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate
SMILESCOCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H]([C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)CCC1OCCO1)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H66O8Si2/c1-25(13-18-31-39-21-22-40-31)32(33(36)43-45(11,12)35(5,6)7)26-14-15-27-28(16-17-29(27)41-24-38-20-19-37-8)30(23-26)42-44(9,10)34(2,3)4/h14-15,25-32H,13,16-24H2,1-12H3/t25-,26+,27+,28+,29-,30-,32+/m0/s1
InChIKeyBDTKQPHVSCGNTQ-LOCNYWGDSA-N
XLogP7.94
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.08
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,3aR,5S,5aR,8S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(1,3-dioxolan-2-yl)butan-2-yl]-8-(2-methoxyethoxymethoxy)-2,3,3a,4,5,5a,6,7,8,8a-decahydrocyclopenta[g]azulen-1-one
CID 10370383
tert-butyl 2-[(1R,5S)-5-[(1R,2R,3S,7S)-3-acetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-7-(2-methoxyethoxymethoxy)-2-methylnonyl]cyclopent-2-en-1-yl]acetate
CID 71480155
(6Z,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one
CID 70805910
(6Z,9R,10R)-9-[(3S)-3-[tert-butyl(dimethyl)silyl]oxydecyl]-10-(1-ethoxyethoxy)-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one
CID 173576492
(6Z,8aR,9R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one
CID 173879923
(3R,4S)-3-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-6-(1,3-dioxolan-2-yl)-4-methylhexanal
CID 10030576
(2S,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoic acid
CID 10030622
(2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoyl chloride
CID 10076844
methyl (2S,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate
CID 10099551
(2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoic acid
CID 10325414
[tert-butyl(dimethyl)silyl] (2S,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate
CID 10327146
[(3S,3aR,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-yl] (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoate
CID 10415330

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(dimethyl)silyl] (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate?
The IUPAC name of [tert-butyl(dimethyl)silyl] (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate (CID 10055251) is [tert-butyl(dimethyl)silyl] (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate is COCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H]([C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)CCC1OCCO1)C[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [tert-butyl(dimethyl)silyl] (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate?
The InChIKey is BDTKQPHVSCGNTQ-LOCNYWGDSA-N. The full InChI is InChI=1S/C35H66O8Si2/c1-25(13-18-31-39-21-22-40-31)32(33(36)43-45(11,12)35(5,6)7)26-14-15-27-28(16-17-29(27)41-24-38-20-19-37-8)30(23-26)42-44(9,10)34(2,3)4/h14-15,25-32H,13,16-24H2,1-12H3/t25-,26+,27+,28+,29-,30-,32+/m0/s1.
What are the key properties of [tert-butyl(dimethyl)silyl] (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate?
[tert-butyl(dimethyl)silyl] (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate has a molecular weight of 671.08 g/mol, XLogP of 7.94, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate is sourced from PubChem (CID 10055251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).