(1S,2R,3R,4R,5S,6S)-4-amino-5-fluoro-2,3-dimethoxy-6-methylcyclohexan-1-ol

C9H18FNO3 — CID 167602479

IUPAC(1S,2R,3R,4R,5S,6S)-4-amino-5-fluoro-2,3-dimethoxy-6-methylcyclohexan-1-ol
SMILESCO[C@@H]1[C@@H](N)[C@@H](F)[C@@H](C)[C@H](O)[C@H]1OC
InChIInChI=1S/C9H18FNO3/c1-4-5(10)6(11)8(13-2)9(14-3)7(4)12/h4-9,12H,11H2,1-3H3/t4-,5+,6+,7+,8-,9-/m1/s1
InChIKeyABDMKOCTZDSZOU-VKHFAMPOSA-N
MW207.25 g/mol
LogP-0.31
Rot. Bonds2

About (1S,2R,3R,4R,5S,6S)-4-amino-5-fluoro-2,3-dimethoxy-6-methylcyclohexan-1-ol

(1S,2R,3R,4R,5S,6S)-4-amino-5-fluoro-2,3-dimethoxy-6-methylcyclohexan-1-ol (PubChem CID 167602479) has the molecular formula C9H18FNO3 and a molecular weight of 207.25 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S,6S)-4-amino-5-fluoro-2,3-dimethoxy-6-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S,6S)-4-amino-5-fluoro-2,3-dimethoxy-6-methylcyclohexan-1-ol
PubChem CID167602479
Molecular FormulaC9H18FNO3
Molecular Weight207.25 g/mol
Exact Mass207.13
IUPAC Name(1S,2R,3R,4R,5S,6S)-4-amino-5-fluoro-2,3-dimethoxy-6-methylcyclohexan-1-ol
SMILESCO[C@@H]1[C@@H](N)[C@@H](F)[C@@H](C)[C@H](O)[C@H]1OC
InChIInChI=1S/C9H18FNO3/c1-4-5(10)6(11)8(13-2)9(14-3)7(4)12/h4-9,12H,11H2,1-3H3/t4-,5+,6+,7+,8-,9-/m1/s1
InChIKeyABDMKOCTZDSZOU-VKHFAMPOSA-N
XLogP-0.31
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2R,3R,4R,5S,6S)-4-amino-5-fluoro-2,3-dimethoxy-6-methylcyclohexan-1-ol with MolForge

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Related Compounds

(1R,2R,3R,4S,5R)-4-amino-5-methoxycyclopentane-1,2,3-triol
CID 11636858
(5S)-2,4-diamino-3,3-difluoro-5-methoxy-6-methylcyclohexan-1-ol
CID 142537567
(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
(1R,3R,4R,6S)-4,5,6-trimethoxycyclohexane-1,2,3-triol
CID 68728955
(2S,3R,4R,5R,6R)-5-fluoro-4,6-dimethoxy-2-methyloxan-3-ol
CID 130757739
(1S,2S,4S,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol
CID 7020271
copper bis(2,4,6-trimethoxycyclohexane-1,3,5-triamine)
CID 6397776
(1S,2R,3S,4S,5R)-2,5-diamino-4-methoxycyclohexane-1,3-diol
CID 138571231
2-(1-hydroxyethyl)-3,5-dimethoxy-4-methylcyclopentan-1-ol
CID 163417097
2-amino-5-(hydroxymethyl)-6-methoxy-3-methylcyclohexan-1-ol
CID 58607711
(3S,4R,5S,6S)-4,5-dimethoxy-2,6-dimethyloxan-3-ol
CID 129044484
5-methoxy-2,3-dimethyl-6-sulfanyloxan-4-ol
CID 143851287

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S,6S)-4-amino-5-fluoro-2,3-dimethoxy-6-methylcyclohexan-1-ol?
The IUPAC name of (1S,2R,3R,4R,5S,6S)-4-amino-5-fluoro-2,3-dimethoxy-6-methylcyclohexan-1-ol (CID 167602479) is (1S,2R,3R,4R,5S,6S)-4-amino-5-fluoro-2,3-dimethoxy-6-methylcyclohexan-1-ol.
What is the SMILES notation for (1S,2R,3R,4R,5S,6S)-4-amino-5-fluoro-2,3-dimethoxy-6-methylcyclohexan-1-ol?
The canonical SMILES for (1S,2R,3R,4R,5S,6S)-4-amino-5-fluoro-2,3-dimethoxy-6-methylcyclohexan-1-ol is CO[C@@H]1[C@@H](N)[C@@H](F)[C@@H](C)[C@H](O)[C@H]1OC.
What is the InChIKey of (1S,2R,3R,4R,5S,6S)-4-amino-5-fluoro-2,3-dimethoxy-6-methylcyclohexan-1-ol?
The InChIKey is ABDMKOCTZDSZOU-VKHFAMPOSA-N. The full InChI is InChI=1S/C9H18FNO3/c1-4-5(10)6(11)8(13-2)9(14-3)7(4)12/h4-9,12H,11H2,1-3H3/t4-,5+,6+,7+,8-,9-/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S,6S)-4-amino-5-fluoro-2,3-dimethoxy-6-methylcyclohexan-1-ol?
(1S,2R,3R,4R,5S,6S)-4-amino-5-fluoro-2,3-dimethoxy-6-methylcyclohexan-1-ol has a molecular weight of 207.25 g/mol, XLogP of -0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S,6S)-4-amino-5-fluoro-2,3-dimethoxy-6-methylcyclohexan-1-ol is sourced from PubChem (CID 167602479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).