(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pentyl-2-oxa-6,10-dithiaspiro[4.5]decan-1-ol

C19H38O3S2Si — CID 11101587

IUPAC(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pentyl-2-oxa-6,10-dithiaspiro[4.5]decan-1-ol
SMILESCCCCCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)CC12SCCCS2
InChIInChI=1S/C19H38O3S2Si/c1-7-8-9-11-18(20)19(23-12-10-13-24-19)14-16(22-18)15-21-25(5,6)17(2,3)4/h16,20H,7-15H2,1-6H3/t16-,18?/m0/s1
InChIKeyWEJSBZOLTCCBJA-ATNAJCNCSA-N
MW406.73 g/mol
LogP5.63
Rot. Bonds7

About (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pentyl-2-oxa-6,10-dithiaspiro[4.5]decan-1-ol

(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pentyl-2-oxa-6,10-dithiaspiro[4.5]decan-1-ol (PubChem CID 11101587) has the molecular formula C19H38O3S2Si and a molecular weight of 406.73 g/mol. Its IUPAC name is (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pentyl-2-oxa-6,10-dithiaspiro[4.5]decan-1-ol.

Molecular Properties

Compound Name(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pentyl-2-oxa-6,10-dithiaspiro[4.5]decan-1-ol
PubChem CID11101587
Molecular FormulaC19H38O3S2Si
Molecular Weight406.73 g/mol
Exact Mass406.20
IUPAC Name(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pentyl-2-oxa-6,10-dithiaspiro[4.5]decan-1-ol
SMILESCCCCCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)CC12SCCCS2
InChIInChI=1S/C19H38O3S2Si/c1-7-8-9-11-18(20)19(23-12-10-13-24-19)14-16(22-18)15-21-25(5,6)17(2,3)4/h16,20H,7-15H2,1-6H3/t16-,18?/m0/s1
InChIKeyWEJSBZOLTCCBJA-ATNAJCNCSA-N
XLogP5.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.73
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3'aS,4'S,8'S,8'aR)-4'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol
CID 100948344
(3'aS,4'R,8'R,8'aR)-4'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol
CID 100948349
d-Galactofuranose, 1-C-(2-heptyl-1,3-dithian-2-yl)-2,3,5,6-tetra-O-trimethylsilyl-
CID 552571
(2S,4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,3-dithian-2-yl)-6-methyloxan-2-ol
CID 10983855
tert-butyl-dimethyl-[[(1S,3R)-1-pentyl-2-oxa-6,10-dithiaspiro[4.5]decan-3-yl]methoxy]silane
CID 10992807
2-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]ethanol
CID 54769217

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pentyl-2-oxa-6,10-dithiaspiro[4.5]decan-1-ol?
The IUPAC name of (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pentyl-2-oxa-6,10-dithiaspiro[4.5]decan-1-ol (CID 11101587) is (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pentyl-2-oxa-6,10-dithiaspiro[4.5]decan-1-ol.
What is the SMILES notation for (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pentyl-2-oxa-6,10-dithiaspiro[4.5]decan-1-ol?
The canonical SMILES for (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pentyl-2-oxa-6,10-dithiaspiro[4.5]decan-1-ol is CCCCCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)CC12SCCCS2.
What is the InChIKey of (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pentyl-2-oxa-6,10-dithiaspiro[4.5]decan-1-ol?
The InChIKey is WEJSBZOLTCCBJA-ATNAJCNCSA-N. The full InChI is InChI=1S/C19H38O3S2Si/c1-7-8-9-11-18(20)19(23-12-10-13-24-19)14-16(22-18)15-21-25(5,6)17(2,3)4/h16,20H,7-15H2,1-6H3/t16-,18?/m0/s1.
What are the key properties of (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pentyl-2-oxa-6,10-dithiaspiro[4.5]decan-1-ol?
(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pentyl-2-oxa-6,10-dithiaspiro[4.5]decan-1-ol has a molecular weight of 406.73 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pentyl-2-oxa-6,10-dithiaspiro[4.5]decan-1-ol is sourced from PubChem (CID 11101587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).