(1S,2S,4R,5R,6R)-4-amino-3,3-difluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2S,3S,4R,5R,6R)-4-amino-3-fluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2R,3S,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;(1S,2R,3R,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;methane

C61H125F3N4O14 — CID 167568630

IUPAC(1S,2S,4R,5R,6R)-4-amino-3,3-difluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2S,3S,4R,5R,6R)-4-amino-3-fluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2R,3S,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;(1S,2R,3R,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;methane
SMILESC.C[C@H]1C(O)[C@@H](OC(C)(C)C)[C@H](OC(C)(C)C)[C@@H](N)[C@@H]1O.C[C@H]1C(O)[C@@H](OC(C)(C)C)[C@H](OC(C)(C)C)[C@@H](N)[C@H]1O.C[C@H]1[C@H](O)[C@@H](OC(C)(C)C)[C@H](OC(C)(C)C)[C@@H](N)C1(F)F.C[C@H]1[C@H](O)[C@@H](OC(C)(C)C)[C@H](OC(C)(C)C)[C@@H](N)[C@H]1F
InChIInChI=1S/C15H29F2NO3.C15H30FNO3.2C15H31NO4.CH4/c1-8-9(19)10(20-13(2,3)4)11(21-14(5,6)7)12(18)15(8,16)17;1-8-9(16)10(17)12(19-14(2,3)4)13(11(8)18)20-15(5,6)7;2*1-8-10(17)9(16)12(19-14(2,3)4)13(11(8)18)20-15(5,6)7;/h8-12,19H,18H2,1-7H3;8-13,18H,17H2,1-7H3;2*8-13,17-18H,16H2,1-7H3;1H4/t8-,9-,10+,11-,12+;8-,9+,10+,11+,12-,13-;8-,9+,10+,11?,12-,13-;8-,9+,10-,11?,12-,13-;/m0111./s1
InChIKeyFPIPOTGYTOVIHV-RDIPNFDRSA-N
MW1195.68 g/mol
LogP7.10
Rot. Bonds8

About (1S,2S,4R,5R,6R)-4-amino-3,3-difluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2S,3S,4R,5R,6R)-4-amino-3-fluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2R,3S,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;(1S,2R,3R,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;methane

(1S,2S,4R,5R,6R)-4-amino-3,3-difluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2S,3S,4R,5R,6R)-4-amino-3-fluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2R,3S,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;(1S,2R,3R,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;methane (PubChem CID 167568630) has the molecular formula C61H125F3N4O14 and a molecular weight of 1195.68 g/mol. Its IUPAC name is (1S,2S,4R,5R,6R)-4-amino-3,3-difluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2S,3S,4R,5R,6R)-4-amino-3-fluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2R,3S,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;(1S,2R,3R,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;methane.

Molecular Properties

Compound Name(1S,2S,4R,5R,6R)-4-amino-3,3-difluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2S,3S,4R,5R,6R)-4-amino-3-fluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2R,3S,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;(1S,2R,3R,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;methane
PubChem CID167568630
Molecular FormulaC61H125F3N4O14
Molecular Weight1195.68 g/mol
Exact Mass1194.91
IUPAC Name(1S,2S,4R,5R,6R)-4-amino-3,3-difluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2S,3S,4R,5R,6R)-4-amino-3-fluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2R,3S,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;(1S,2R,3R,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;methane
SMILESC.C[C@H]1C(O)[C@@H](OC(C)(C)C)[C@H](OC(C)(C)C)[C@@H](N)[C@@H]1O.C[C@H]1C(O)[C@@H](OC(C)(C)C)[C@H](OC(C)(C)C)[C@@H](N)[C@H]1O.C[C@H]1[C@H](O)[C@@H](OC(C)(C)C)[C@H](OC(C)(C)C)[C@@H](N)C1(F)F.C[C@H]1[C@H](O)[C@@H](OC(C)(C)C)[C@H](OC(C)(C)C)[C@@H](N)[C@H]1F
InChIInChI=1S/C15H29F2NO3.C15H30FNO3.2C15H31NO4.CH4/c1-8-9(19)10(20-13(2,3)4)11(21-14(5,6)7)12(18)15(8,16)17;1-8-9(16)10(17)12(19-14(2,3)4)13(11(8)18)20-15(5,6)7;2*1-8-10(17)9(16)12(19-14(2,3)4)13(11(8)18)20-15(5,6)7;/h8-12,19H,18H2,1-7H3;8-13,18H,17H2,1-7H3;2*8-13,17-18H,16H2,1-7H3;1H4/t8-,9-,10+,11-,12+;8-,9+,10+,11+,12-,13-;8-,9+,10+,11?,12-,13-;8-,9+,10-,11?,12-,13-;/m0111./s1
InChIKeyFPIPOTGYTOVIHV-RDIPNFDRSA-N
XLogP7.10
TPSA299.30 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001195.68
LogP ≤ 57.10
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Analyze (1S,2S,4R,5R,6R)-4-amino-3,3-difluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2S,3S,4R,5R,6R)-4-amino-3-fluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2R,3S,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;(1S,2R,3R,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R,6R)-4-amino-3,3-difluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2S,3S,4R,5R,6R)-4-amino-3-fluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2R,3S,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;(1S,2R,3R,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;methane?
The IUPAC name of (1S,2S,4R,5R,6R)-4-amino-3,3-difluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2S,3S,4R,5R,6R)-4-amino-3-fluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2R,3S,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;(1S,2R,3R,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;methane (CID 167568630) is (1S,2S,4R,5R,6R)-4-amino-3,3-difluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2S,3S,4R,5R,6R)-4-amino-3-fluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2R,3S,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;(1S,2R,3R,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;methane.
What is the SMILES notation for (1S,2S,4R,5R,6R)-4-amino-3,3-difluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2S,3S,4R,5R,6R)-4-amino-3-fluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2R,3S,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;(1S,2R,3R,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;methane?
The canonical SMILES for (1S,2S,4R,5R,6R)-4-amino-3,3-difluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2S,3S,4R,5R,6R)-4-amino-3-fluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2R,3S,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;(1S,2R,3R,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;methane is C.C[C@H]1C(O)[C@@H](OC(C)(C)C)[C@H](OC(C)(C)C)[C@@H](N)[C@@H]1O.C[C@H]1C(O)[C@@H](OC(C)(C)C)[C@H](OC(C)(C)C)[C@@H](N)[C@H]1O.C[C@H]1[C@H](O)[C@@H](OC(C)(C)C)[C@H](OC(C)(C)C)[C@@H](N)C1(F)F.C[C@H]1[C@H](O)[C@@H](OC(C)(C)C)[C@H](OC(C)(C)C)[C@@H](N)[C@H]1F.
What is the InChIKey of (1S,2S,4R,5R,6R)-4-amino-3,3-difluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2S,3S,4R,5R,6R)-4-amino-3-fluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2R,3S,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;(1S,2R,3R,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;methane?
The InChIKey is FPIPOTGYTOVIHV-RDIPNFDRSA-N. The full InChI is InChI=1S/C15H29F2NO3.C15H30FNO3.2C15H31NO4.CH4/c1-8-9(19)10(20-13(2,3)4)11(21-14(5,6)7)12(18)15(8,16)17;1-8-9(16)10(17)12(19-14(2,3)4)13(11(8)18)20-15(5,6)7;2*1-8-10(17)9(16)12(19-14(2,3)4)13(11(8)18)20-15(5,6)7;/h8-12,19H,18H2,1-7H3;8-13,18H,17H2,1-7H3;2*8-13,17-18H,16H2,1-7H3;1H4/t8-,9-,10+,11-,12+;8-,9+,10+,11+,12-,13-;8-,9+,10+,11?,12-,13-;8-,9+,10-,11?,12-,13-;/m0111./s1.
What are the key properties of (1S,2S,4R,5R,6R)-4-amino-3,3-difluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2S,3S,4R,5R,6R)-4-amino-3-fluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2R,3S,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;(1S,2R,3R,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;methane?
(1S,2S,4R,5R,6R)-4-amino-3,3-difluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2S,3S,4R,5R,6R)-4-amino-3-fluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2R,3S,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;(1S,2R,3R,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;methane has a molecular weight of 1195.68 g/mol, XLogP of 7.10, 8 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R,6R)-4-amino-3,3-difluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2S,3S,4R,5R,6R)-4-amino-3-fluoro-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexan-1-ol;(1S,2R,3S,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;(1S,2R,3R,4S,5R,6R)-4-amino-2-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]cyclohexane-1,3-diol;methane is sourced from PubChem (CID 167568630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).