(3aR,4R,11R,11aR)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,9,10-tetradehydro-3a,4,7,8,11,11a-hexahydrocyclodeca[d][1,3]dioxole-7,8-diol

C25H44O6Si2 — CID 11329457

IUPAC(3aR,4R,11R,11aR)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,9,10-tetradehydro-3a,4,7,8,11,11a-hexahydrocyclodeca[d][1,3]dioxole-7,8-diol
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@H](O[Si](C)(C)C(C)(C)C)C#CC(O)C(O)C#C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H44O6Si2/c1-23(2,3)32(9,10)30-19-15-13-17(26)18(27)14-16-20(31-33(11,12)24(4,5)6)22-21(19)28-25(7,8)29-22/h17-22,26-27H,1-12H3/t17?,18?,19-,20+,21-,22-/m0/s1
InChIKeyCIYPEMROVUGYCN-UUUHCWRRSA-N
MW496.79 g/mol
LogP4.03
Rot. Bonds4

About (3aR,4R,11R,11aR)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,9,10-tetradehydro-3a,4,7,8,11,11a-hexahydrocyclodeca[d][1,3]dioxole-7,8-diol

(3aR,4R,11R,11aR)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,9,10-tetradehydro-3a,4,7,8,11,11a-hexahydrocyclodeca[d][1,3]dioxole-7,8-diol (PubChem CID 11329457) has the molecular formula C25H44O6Si2 and a molecular weight of 496.79 g/mol. Its IUPAC name is (3aR,4R,11R,11aR)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,9,10-tetradehydro-3a,4,7,8,11,11a-hexahydrocyclodeca[d][1,3]dioxole-7,8-diol.

Molecular Properties

Compound Name(3aR,4R,11R,11aR)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,9,10-tetradehydro-3a,4,7,8,11,11a-hexahydrocyclodeca[d][1,3]dioxole-7,8-diol
PubChem CID11329457
Molecular FormulaC25H44O6Si2
Molecular Weight496.79 g/mol
Exact Mass496.27
IUPAC Name(3aR,4R,11R,11aR)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,9,10-tetradehydro-3a,4,7,8,11,11a-hexahydrocyclodeca[d][1,3]dioxole-7,8-diol
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@H](O[Si](C)(C)C(C)(C)C)C#CC(O)C(O)C#C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H44O6Si2/c1-23(2,3)32(9,10)30-19-15-13-17(26)18(27)14-16-20(31-33(11,12)24(4,5)6)22-21(19)28-25(7,8)29-22/h17-22,26-27H,1-12H3/t17?,18?,19-,20+,21-,22-/m0/s1
InChIKeyCIYPEMROVUGYCN-UUUHCWRRSA-N
XLogP4.03
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.79
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4R,11R,11aR)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,9,10-tetradehydro-3a,4,7,8,11,11a-hexahydrocyclodeca[d][1,3]dioxole-7,8-diol with MolForge

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Related Compounds

(4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybut-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-yn-1-ol
CID 11317993
(1R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-7-tri(propan-2-yl)silyloxyhept-2-yn-1-ol
CID 11463690
(2R,3S,4S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2,3,4-triol
CID 11618400
(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol
CID 71523919
1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol
CID 102201983
[(2S,3R,5R,6R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol
CID 102276240
(2S)-5-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-yn-2-ol
CID 134841833
(2S)-5-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-yn-2-ol
CID 134841997
tert-butyl-[(1S)-1-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynoxy]-dimethylsilane
CID 134880352
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-yn-1-ol
CID 134931236
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 166449254
(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol
CID 58304756

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,11R,11aR)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,9,10-tetradehydro-3a,4,7,8,11,11a-hexahydrocyclodeca[d][1,3]dioxole-7,8-diol?
The IUPAC name of (3aR,4R,11R,11aR)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,9,10-tetradehydro-3a,4,7,8,11,11a-hexahydrocyclodeca[d][1,3]dioxole-7,8-diol (CID 11329457) is (3aR,4R,11R,11aR)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,9,10-tetradehydro-3a,4,7,8,11,11a-hexahydrocyclodeca[d][1,3]dioxole-7,8-diol.
What is the SMILES notation for (3aR,4R,11R,11aR)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,9,10-tetradehydro-3a,4,7,8,11,11a-hexahydrocyclodeca[d][1,3]dioxole-7,8-diol?
The canonical SMILES for (3aR,4R,11R,11aR)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,9,10-tetradehydro-3a,4,7,8,11,11a-hexahydrocyclodeca[d][1,3]dioxole-7,8-diol is CC1(C)O[C@@H]2[C@@H](O1)[C@H](O[Si](C)(C)C(C)(C)C)C#CC(O)C(O)C#C[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aR,4R,11R,11aR)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,9,10-tetradehydro-3a,4,7,8,11,11a-hexahydrocyclodeca[d][1,3]dioxole-7,8-diol?
The InChIKey is CIYPEMROVUGYCN-UUUHCWRRSA-N. The full InChI is InChI=1S/C25H44O6Si2/c1-23(2,3)32(9,10)30-19-15-13-17(26)18(27)14-16-20(31-33(11,12)24(4,5)6)22-21(19)28-25(7,8)29-22/h17-22,26-27H,1-12H3/t17?,18?,19-,20+,21-,22-/m0/s1.
What are the key properties of (3aR,4R,11R,11aR)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,9,10-tetradehydro-3a,4,7,8,11,11a-hexahydrocyclodeca[d][1,3]dioxole-7,8-diol?
(3aR,4R,11R,11aR)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,9,10-tetradehydro-3a,4,7,8,11,11a-hexahydrocyclodeca[d][1,3]dioxole-7,8-diol has a molecular weight of 496.79 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,11R,11aR)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,9,10-tetradehydro-3a,4,7,8,11,11a-hexahydrocyclodeca[d][1,3]dioxole-7,8-diol is sourced from PubChem (CID 11329457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).