methyl (1S,2S,3aS,5S,6S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-8-oxo-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-2-carboxylate

C23H42O5Si — CID 10938846

IUPACmethyl (1S,2S,3aS,5S,6S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-8-oxo-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC(=O)[C@H]2[C@@H]1OC(C)(C)C
InChIInChI=1S/C23H42O5Si/c1-14-11-17(24)19-15(13-18(14)28-29(9,10)23(5,6)7)12-16(21(25)26-8)20(19)27-22(2,3)4/h14-16,18-20H,11-13H2,1-10H3/t14-,15-,16-,18-,19-,20+/m0/s1
InChIKeyOXHZMPDOHSUXQF-WKSOIMLMSA-N
MW426.67 g/mol
LogP4.98
Rot. Bonds4

About methyl (1S,2S,3aS,5S,6S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-8-oxo-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-2-carboxylate

methyl (1S,2S,3aS,5S,6S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-8-oxo-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-2-carboxylate (PubChem CID 10938846) has the molecular formula C23H42O5Si and a molecular weight of 426.67 g/mol. Its IUPAC name is methyl (1S,2S,3aS,5S,6S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-8-oxo-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3aS,5S,6S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-8-oxo-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-2-carboxylate
PubChem CID10938846
Molecular FormulaC23H42O5Si
Molecular Weight426.67 g/mol
Exact Mass426.28
IUPAC Namemethyl (1S,2S,3aS,5S,6S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-8-oxo-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC(=O)[C@H]2[C@@H]1OC(C)(C)C
InChIInChI=1S/C23H42O5Si/c1-14-11-17(24)19-15(13-18(14)28-29(9,10)23(5,6)7)12-16(21(25)26-8)20(19)27-22(2,3)4/h14-16,18-20H,11-13H2,1-10H3/t14-,15-,16-,18-,19-,20+/m0/s1
InChIKeyOXHZMPDOHSUXQF-WKSOIMLMSA-N
XLogP4.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.67
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,3aS,5S,6S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-8-oxo-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[(1R,3aR,4R,6R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-6-yl]-3-oxobutanoate
CID 134839599
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate
CID 134906162
(2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8a-dimethyl-3-[(2-methylpropan-2-yl)oxy]-4-oxo-1,2,3,3a,5,6,7,8-octahydroazulene-2-carbaldehyde
CID 11047882
(2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)-6-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
CID 11826328
Methyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-trimethylsilylcarbonylcyclopentyl]acetate
CID 67778603
(1'R,4'S,5'S,8'S,9'R)-4'-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6',9'-dimethylspiro[1,3-dioxolane-2,12'-2-oxatricyclo[6.5.0.01,5]tridecane]-3',7'-dione
CID 155618874
ethyl (2R,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-5-carboxylate
CID 9999983
ethyl (2S,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-5-carboxylate
CID 10022809
ethyl 8-[(1R,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)-3-oxocyclopentyl]-6-oxooctanoate
CID 10885576
[(2S,3S,3aS,4R,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-5-oxo-8-trimethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] 2-oxopropanoate
CID 11102950
(1R,2S,3aS,5S,6S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-8-oxo-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-2-carbaldehyde
CID 11112071
ethyl 3-butoxy-8a-trimethylsilyloxy-2,3,3a,4,5,6,7,8-octahydro-1H-azulene-1-carboxylate
CID 15678447

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3aS,5S,6S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-8-oxo-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-2-carboxylate?
The IUPAC name of methyl (1S,2S,3aS,5S,6S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-8-oxo-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-2-carboxylate (CID 10938846) is methyl (1S,2S,3aS,5S,6S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-8-oxo-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3aS,5S,6S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-8-oxo-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3aS,5S,6S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-8-oxo-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-2-carboxylate is COC(=O)[C@H]1C[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC(=O)[C@H]2[C@@H]1OC(C)(C)C.
What is the InChIKey of methyl (1S,2S,3aS,5S,6S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-8-oxo-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-2-carboxylate?
The InChIKey is OXHZMPDOHSUXQF-WKSOIMLMSA-N. The full InChI is InChI=1S/C23H42O5Si/c1-14-11-17(24)19-15(13-18(14)28-29(9,10)23(5,6)7)12-16(21(25)26-8)20(19)27-22(2,3)4/h14-16,18-20H,11-13H2,1-10H3/t14-,15-,16-,18-,19-,20+/m0/s1.
What are the key properties of methyl (1S,2S,3aS,5S,6S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-8-oxo-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-2-carboxylate?
methyl (1S,2S,3aS,5S,6S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-8-oxo-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-2-carboxylate has a molecular weight of 426.67 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3aS,5S,6S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-8-oxo-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-2-carboxylate is sourced from PubChem (CID 10938846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).