(1S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol

C20H42O3Si2 — CID 134864718

IUPAC(1S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC2C(C1)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2O
InChIInChI=1S/C20H42O3Si2/c1-19(2,3)24(7,8)22-14-11-15-16(12-14)18(13-17(15)21)23-25(9,10)20(4,5)6/h14-18,21H,11-13H2,1-10H3/t14-,15?,16?,17-,18+/m0/s1
InChIKeyNTQWFRZQFJXUTM-VLMYXLFRSA-N
MW386.73 g/mol
LogP5.56
Rot. Bonds4

About (1S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol

(1S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol (PubChem CID 134864718) has the molecular formula C20H42O3Si2 and a molecular weight of 386.73 g/mol. Its IUPAC name is (1S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol.

Molecular Properties

Compound Name(1S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol
PubChem CID134864718
Molecular FormulaC20H42O3Si2
Molecular Weight386.73 g/mol
Exact Mass386.27
IUPAC Name(1S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC2C(C1)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2O
InChIInChI=1S/C20H42O3Si2/c1-19(2,3)24(7,8)22-14-11-15-16(12-14)18(13-17(15)21)23-25(9,10)20(4,5)6/h14-18,21H,11-13H2,1-10H3/t14-,15?,16?,17-,18+/m0/s1
InChIKeyNTQWFRZQFJXUTM-VLMYXLFRSA-N
XLogP5.56
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.73
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol?
The IUPAC name of (1S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol (CID 134864718) is (1S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol.
What is the SMILES notation for (1S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol?
The canonical SMILES for (1S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol is CC(C)(C)[Si](C)(C)O[C@H]1CC2C(C1)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2O.
What is the InChIKey of (1S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol?
The InChIKey is NTQWFRZQFJXUTM-VLMYXLFRSA-N. The full InChI is InChI=1S/C20H42O3Si2/c1-19(2,3)24(7,8)22-14-11-15-16(12-14)18(13-17(15)21)23-25(9,10)20(4,5)6/h14-18,21H,11-13H2,1-10H3/t14-,15?,16?,17-,18+/m0/s1.
What are the key properties of (1S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol?
(1S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol has a molecular weight of 386.73 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol is sourced from PubChem (CID 134864718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).