(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-1-ol;(3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol;(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol;(2S)-1-chloro-2-[(2-methylpropan-2-yl)oxy]pentane;(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol

C42H89Cl5O12Si — CID 159842771

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-1-ol;(3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol;(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol;(2S)-1-chloro-2-[(2-methylpropan-2-yl)oxy]pentane;(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H](CCl)CCO.CCC[C@@H](CCl)OC(C)(C)C.CCOC(C)O[C@H](CCl)CCO.COCO[C@H](CCl)CCO.OCC[C@@H](CCl)OC1CCCCO1
InChIInChI=1S/C10H23ClO2Si.C9H17ClO3.C9H19ClO.C8H17ClO3.C6H13ClO3/c1-10(2,3)14(4,5)13-9(8-11)6-7-12;10-7-8(4-5-11)13-9-3-1-2-6-12-9;1-5-6-8(7-10)11-9(2,3)4;1-3-11-7(2)12-8(6-9)4-5-10;1-9-5-10-6(4-7)2-3-8/h9,12H,6-8H2,1-5H3;8-9,11H,1-7H2;8H,5-7H2,1-4H3;7-8,10H,3-6H2,1-2H3;6,8H,2-5H2,1H3/t9-;8-,9?;8-;7?,8-;6-/m00000/s1
InChIKeyNOWWHHJQWWVFRI-CMUZKCBCSA-N
MW991.51 g/mol
LogP9.70
Rot. Bonds27

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-1-ol;(3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol;(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol;(2S)-1-chloro-2-[(2-methylpropan-2-yl)oxy]pentane;(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-1-ol;(3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol;(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol;(2S)-1-chloro-2-[(2-methylpropan-2-yl)oxy]pentane;(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol (PubChem CID 159842771) has the molecular formula C42H89Cl5O12Si and a molecular weight of 991.51 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-1-ol;(3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol;(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol;(2S)-1-chloro-2-[(2-methylpropan-2-yl)oxy]pentane;(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-1-ol;(3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol;(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol;(2S)-1-chloro-2-[(2-methylpropan-2-yl)oxy]pentane;(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol
PubChem CID159842771
Molecular FormulaC42H89Cl5O12Si
Molecular Weight991.51 g/mol
Exact Mass988.46
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-1-ol;(3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol;(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol;(2S)-1-chloro-2-[(2-methylpropan-2-yl)oxy]pentane;(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H](CCl)CCO.CCC[C@@H](CCl)OC(C)(C)C.CCOC(C)O[C@H](CCl)CCO.COCO[C@H](CCl)CCO.OCC[C@@H](CCl)OC1CCCCO1
InChIInChI=1S/C10H23ClO2Si.C9H17ClO3.C9H19ClO.C8H17ClO3.C6H13ClO3/c1-10(2,3)14(4,5)13-9(8-11)6-7-12;10-7-8(4-5-11)13-9-3-1-2-6-12-9;1-5-6-8(7-10)11-9(2,3)4;1-3-11-7(2)12-8(6-9)4-5-10;1-9-5-10-6(4-7)2-3-8/h9,12H,6-8H2,1-5H3;8-9,11H,1-7H2;8H,5-7H2,1-4H3;7-8,10H,3-6H2,1-2H3;6,8H,2-5H2,1H3/t9-;8-,9?;8-;7?,8-;6-/m00000/s1
InChIKeyNOWWHHJQWWVFRI-CMUZKCBCSA-N
XLogP9.70
TPSA154.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.51
LogP ≤ 59.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-1-ol;(3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol;(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol;(2S)-1-chloro-2-[(2-methylpropan-2-yl)oxy]pentane;(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol with MolForge

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Related Compounds

(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol
CID 122365358
(3S)-3-(oxan-2-yloxy)hexan-1-ol
CID 67829431
(3S)-3-(oxan-2-yloxy)butan-1-ol
CID 15019404
2-[(3R)-octan-3-yl]oxyoxane
CID 145000966
(3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-1-ol
CID 10900101
tert-butyl-dimethyl-[5-(oxan-2-yloxy)hexoxy]silane
CID 101016623
2-[(4R)-4-(methoxymethoxy)octadec-9-ynoxy]oxane
CID 102157587
ethyl 3,3,3-trifluoro-2-(oxan-2-yloxy)propanoate
CID 22913388
(5S)-7-hydroxy-4,4-dimethyl-5-(oxan-2-yloxy)heptan-3-one
CID 57239627
(Z)-6-(oxan-2-yloxy)non-2-enoic acid
CID 101108345
(7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol
CID 70401904
5-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethyl-3-(oxan-2-yloxy)pentan-1-ol
CID 22244455

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-1-ol;(3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol;(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol;(2S)-1-chloro-2-[(2-methylpropan-2-yl)oxy]pentane;(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-1-ol;(3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol;(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol;(2S)-1-chloro-2-[(2-methylpropan-2-yl)oxy]pentane;(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol (CID 159842771) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-1-ol;(3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol;(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol;(2S)-1-chloro-2-[(2-methylpropan-2-yl)oxy]pentane;(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-1-ol;(3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol;(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol;(2S)-1-chloro-2-[(2-methylpropan-2-yl)oxy]pentane;(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-1-ol;(3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol;(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol;(2S)-1-chloro-2-[(2-methylpropan-2-yl)oxy]pentane;(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol is CC(C)(C)[Si](C)(C)O[C@H](CCl)CCO.CCC[C@@H](CCl)OC(C)(C)C.CCOC(C)O[C@H](CCl)CCO.COCO[C@H](CCl)CCO.OCC[C@@H](CCl)OC1CCCCO1.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-1-ol;(3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol;(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol;(2S)-1-chloro-2-[(2-methylpropan-2-yl)oxy]pentane;(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol?
The InChIKey is NOWWHHJQWWVFRI-CMUZKCBCSA-N. The full InChI is InChI=1S/C10H23ClO2Si.C9H17ClO3.C9H19ClO.C8H17ClO3.C6H13ClO3/c1-10(2,3)14(4,5)13-9(8-11)6-7-12;10-7-8(4-5-11)13-9-3-1-2-6-12-9;1-5-6-8(7-10)11-9(2,3)4;1-3-11-7(2)12-8(6-9)4-5-10;1-9-5-10-6(4-7)2-3-8/h9,12H,6-8H2,1-5H3;8-9,11H,1-7H2;8H,5-7H2,1-4H3;7-8,10H,3-6H2,1-2H3;6,8H,2-5H2,1H3/t9-;8-,9?;8-;7?,8-;6-/m00000/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-1-ol;(3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol;(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol;(2S)-1-chloro-2-[(2-methylpropan-2-yl)oxy]pentane;(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-1-ol;(3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol;(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol;(2S)-1-chloro-2-[(2-methylpropan-2-yl)oxy]pentane;(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol has a molecular weight of 991.51 g/mol, XLogP of 9.70, 27 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-1-ol;(3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol;(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol;(2S)-1-chloro-2-[(2-methylpropan-2-yl)oxy]pentane;(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol is sourced from PubChem (CID 159842771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).