(1S,2S,4R)-5-(4-tert-butyloxan-3-yl)-2-fluoro-4-methylcyclohexan-1-ol

C16H29FO2 — CID 129305132

IUPAC(1S,2S,4R)-5-(4-tert-butyloxan-3-yl)-2-fluoro-4-methylcyclohexan-1-ol
SMILESC[C@@H]1C[C@H](F)[C@@H](O)CC1C1COCCC1C(C)(C)C
InChIInChI=1S/C16H29FO2/c1-10-7-14(17)15(18)8-11(10)12-9-19-6-5-13(12)16(2,3)4/h10-15,18H,5-9H2,1-4H3/t10-,11?,12?,13?,14+,15+/m1/s1
InChIKeyJXZOLYQQTQGNPQ-UTTRAMIUSA-N
MW272.40 g/mol
LogP3.43
Rot. Bonds1

About (1S,2S,4R)-5-(4-tert-butyloxan-3-yl)-2-fluoro-4-methylcyclohexan-1-ol

(1S,2S,4R)-5-(4-tert-butyloxan-3-yl)-2-fluoro-4-methylcyclohexan-1-ol (PubChem CID 129305132) has the molecular formula C16H29FO2 and a molecular weight of 272.40 g/mol. Its IUPAC name is (1S,2S,4R)-5-(4-tert-butyloxan-3-yl)-2-fluoro-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,4R)-5-(4-tert-butyloxan-3-yl)-2-fluoro-4-methylcyclohexan-1-ol
PubChem CID129305132
Molecular FormulaC16H29FO2
Molecular Weight272.40 g/mol
Exact Mass272.22
IUPAC Name(1S,2S,4R)-5-(4-tert-butyloxan-3-yl)-2-fluoro-4-methylcyclohexan-1-ol
SMILESC[C@@H]1C[C@H](F)[C@@H](O)CC1C1COCCC1C(C)(C)C
InChIInChI=1S/C16H29FO2/c1-10-7-14(17)15(18)8-11(10)12-9-19-6-5-13(12)16(2,3)4/h10-15,18H,5-9H2,1-4H3/t10-,11?,12?,13?,14+,15+/m1/s1
InChIKeyJXZOLYQQTQGNPQ-UTTRAMIUSA-N
XLogP3.43
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2S,4R)-5-(4-tert-butyloxan-3-yl)-2-fluoro-4-methylcyclohexan-1-ol with MolForge

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Related Compounds

(1R,6R,7S)-3-oxabicyclo[4.1.0]heptan-7-ol
CID 178200312
(3S,4S)-3-fluoro-4-methyloxane;molecular hydrogen
CID 177003690
trans-(1R,2R)-4-tert-butyl-2-fluorocyclohexan-1-ol
CID 130452306
trans-(2R,6R)-2,6-ditert-butyl-4-methylcyclohexan-1-ol
CID 7037526
(3S,4R)-3-tert-butyl-4-methyloxolane
CID 158572842
(1S,2S,4R)-2-fluoro-4-methylcyclopentan-1-ol
CID 176837705
3-tert-butyl-4-methyloxolane
CID 118688492
(3S)-3-cyclopropyl-4-methyloxane
CID 144510538
3-(oxolan-3-yl)oxan-4-ol
CID 106471116
6-fluorooxepan-4-ol
CID 176685604
1-tert-butyl-2-fluoro-4-methylcyclohexane
CID 21027517
1,5-ditert-butyl-2,4-difluorocyclohexane
CID 166036476

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-5-(4-tert-butyloxan-3-yl)-2-fluoro-4-methylcyclohexan-1-ol?
The IUPAC name of (1S,2S,4R)-5-(4-tert-butyloxan-3-yl)-2-fluoro-4-methylcyclohexan-1-ol (CID 129305132) is (1S,2S,4R)-5-(4-tert-butyloxan-3-yl)-2-fluoro-4-methylcyclohexan-1-ol.
What is the SMILES notation for (1S,2S,4R)-5-(4-tert-butyloxan-3-yl)-2-fluoro-4-methylcyclohexan-1-ol?
The canonical SMILES for (1S,2S,4R)-5-(4-tert-butyloxan-3-yl)-2-fluoro-4-methylcyclohexan-1-ol is C[C@@H]1C[C@H](F)[C@@H](O)CC1C1COCCC1C(C)(C)C.
What is the InChIKey of (1S,2S,4R)-5-(4-tert-butyloxan-3-yl)-2-fluoro-4-methylcyclohexan-1-ol?
The InChIKey is JXZOLYQQTQGNPQ-UTTRAMIUSA-N. The full InChI is InChI=1S/C16H29FO2/c1-10-7-14(17)15(18)8-11(10)12-9-19-6-5-13(12)16(2,3)4/h10-15,18H,5-9H2,1-4H3/t10-,11?,12?,13?,14+,15+/m1/s1.
What are the key properties of (1S,2S,4R)-5-(4-tert-butyloxan-3-yl)-2-fluoro-4-methylcyclohexan-1-ol?
(1S,2S,4R)-5-(4-tert-butyloxan-3-yl)-2-fluoro-4-methylcyclohexan-1-ol has a molecular weight of 272.40 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-5-(4-tert-butyloxan-3-yl)-2-fluoro-4-methylcyclohexan-1-ol is sourced from PubChem (CID 129305132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).