(2S,3S,3aS,4R,5S,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-8-trimethylsilyloxy-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-4,5-diol

C21H44O4Si2 — CID 10960712

IUPAC(2S,3S,3aS,4R,5S,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-8-trimethylsilyloxy-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-4,5-diol
SMILESC[C@H]1[C@@H]2[C@@H](O)[C@@H](O)CC[C@@](C)(O[Si](C)(C)C)[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O4Si2/c1-14-17(24-27(9,10)20(2,3)4)13-15-18(14)19(23)16(22)11-12-21(15,5)25-26(6,7)8/h14-19,22-23H,11-13H2,1-10H3/t14-,15-,16+,17+,18+,19+,21-/m1/s1
InChIKeyMCBPYEQVRPSSLJ-CLVAROQRSA-N
MW416.75 g/mol
LogP4.77
Rot. Bonds4

About (2S,3S,3aS,4R,5S,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-8-trimethylsilyloxy-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-4,5-diol

(2S,3S,3aS,4R,5S,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-8-trimethylsilyloxy-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-4,5-diol (PubChem CID 10960712) has the molecular formula C21H44O4Si2 and a molecular weight of 416.75 g/mol. Its IUPAC name is (2S,3S,3aS,4R,5S,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-8-trimethylsilyloxy-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-4,5-diol.

Molecular Properties

Compound Name(2S,3S,3aS,4R,5S,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-8-trimethylsilyloxy-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-4,5-diol
PubChem CID10960712
Molecular FormulaC21H44O4Si2
Molecular Weight416.75 g/mol
Exact Mass416.28
IUPAC Name(2S,3S,3aS,4R,5S,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-8-trimethylsilyloxy-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-4,5-diol
SMILESC[C@H]1[C@@H]2[C@@H](O)[C@@H](O)CC[C@@](C)(O[Si](C)(C)C)[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O4Si2/c1-14-17(24-27(9,10)20(2,3)4)13-15-18(14)19(23)16(22)11-12-21(15,5)25-26(6,7)8/h14-19,22-23H,11-13H2,1-10H3/t14-,15-,16+,17+,18+,19+,21-/m1/s1
InChIKeyMCBPYEQVRPSSLJ-CLVAROQRSA-N
XLogP4.77
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.75
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S,3aS,4R,5S,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-8-trimethylsilyloxy-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-4,5-diol with MolForge

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Related Compounds

(6R,6aR,8S,9S,9aS,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6-trimethylsilyloxy-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 10972464
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentane-1,2-diol
CID 53497048
(1S,2R,3S,4S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-6-(2-methyloxiran-2-yl)cyclohexan-1-ol
CID 11467037
(1S,3aS,4S,6aS)-3a,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol
CID 11326644
cis-(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-trimethylsilyloxycyclohexan-1-ol
CID 91867100
3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-trimethylsilyloxycyclohexan-1-ol
CID 69230457
(1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one
CID 124605260
(3a,4-dimethyl-1,2,3,6,7,7a-hexahydroinden-1-yl)oxy-tert-butyl-dimethylsilane
CID 75218881
tert-butyl-dimethyl-[(1-methyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)oxy]silane
CID 20678371
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609
(1S,2R,4R,5R,9R,10S,12S)-5-[tert-butyl(dimethyl)silyl]oxy-9,15,15-trimethyltricyclo[10.2.1.04,9]pentadecane-1,2,10-triol
CID 99772101

Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aS,4R,5S,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-8-trimethylsilyloxy-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-4,5-diol?
The IUPAC name of (2S,3S,3aS,4R,5S,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-8-trimethylsilyloxy-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-4,5-diol (CID 10960712) is (2S,3S,3aS,4R,5S,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-8-trimethylsilyloxy-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-4,5-diol.
What is the SMILES notation for (2S,3S,3aS,4R,5S,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-8-trimethylsilyloxy-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-4,5-diol?
The canonical SMILES for (2S,3S,3aS,4R,5S,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-8-trimethylsilyloxy-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-4,5-diol is C[C@H]1[C@@H]2[C@@H](O)[C@@H](O)CC[C@@](C)(O[Si](C)(C)C)[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3S,3aS,4R,5S,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-8-trimethylsilyloxy-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-4,5-diol?
The InChIKey is MCBPYEQVRPSSLJ-CLVAROQRSA-N. The full InChI is InChI=1S/C21H44O4Si2/c1-14-17(24-27(9,10)20(2,3)4)13-15-18(14)19(23)16(22)11-12-21(15,5)25-26(6,7)8/h14-19,22-23H,11-13H2,1-10H3/t14-,15-,16+,17+,18+,19+,21-/m1/s1.
What are the key properties of (2S,3S,3aS,4R,5S,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-8-trimethylsilyloxy-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-4,5-diol?
(2S,3S,3aS,4R,5S,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-8-trimethylsilyloxy-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-4,5-diol has a molecular weight of 416.75 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aS,4R,5S,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-8-trimethylsilyloxy-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-4,5-diol is sourced from PubChem (CID 10960712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).