(1R,2S,3S,4S)-2-(dimethylamino)-4-methoxycyclohexane-1,3-diol

C9H19NO3 — CID 23266363

IUPAC(1R,2S,3S,4S)-2-(dimethylamino)-4-methoxycyclohexane-1,3-diol
SMILESCO[C@H]1CC[C@@H](O)[C@H](N(C)C)[C@@H]1O
InChIInChI=1S/C9H19NO3/c1-10(2)8-6(11)4-5-7(13-3)9(8)12/h6-9,11-12H,4-5H2,1-3H3/t6-,7+,8+,9-/m1/s1
InChIKeyNJBJWXOROMDWAL-RYPBNFRJSA-N
MW189.25 g/mol
LogP-0.55
Rot. Bonds2

About (1R,2S,3S,4S)-2-(dimethylamino)-4-methoxycyclohexane-1,3-diol

(1R,2S,3S,4S)-2-(dimethylamino)-4-methoxycyclohexane-1,3-diol (PubChem CID 23266363) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is (1R,2S,3S,4S)-2-(dimethylamino)-4-methoxycyclohexane-1,3-diol.

Molecular Properties

Compound Name(1R,2S,3S,4S)-2-(dimethylamino)-4-methoxycyclohexane-1,3-diol
PubChem CID23266363
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name(1R,2S,3S,4S)-2-(dimethylamino)-4-methoxycyclohexane-1,3-diol
SMILESCO[C@H]1CC[C@@H](O)[C@H](N(C)C)[C@@H]1O
InChIInChI=1S/C9H19NO3/c1-10(2)8-6(11)4-5-7(13-3)9(8)12/h6-9,11-12H,4-5H2,1-3H3/t6-,7+,8+,9-/m1/s1
InChIKeyNJBJWXOROMDWAL-RYPBNFRJSA-N
XLogP-0.55
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,3S)-3-methoxycyclopentane-1,2-diol
CID 130972133
4-methoxycyclohexane-1,2,3-triol
CID 54277163
2-ethoxy-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclopentyl]-N-methylacetamide
CID 110125284
4-(dimethylamino)oxane-2,3,5-triol
CID 123166220
(1R,2R,3S)-3-methoxycyclobutane-1,2-diol
CID 22814752
(1S,2R,6S)-2-[benzyl(methyl)amino]-6-methoxycyclohexan-1-ol
CID 67880117
2-methoxy-6-propan-2-ylcyclohexan-1-ol
CID 140573404
N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclopentyl]-N-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 110125265
(2S)-2-methoxycyclohexan-1-ol
CID 11105391
2-[cyclopentyl(methyl)amino]-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylacetamide
CID 110125700
(1S,2S,4S,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol
CID 7020271
(1S,2S,6S)-2-chloro-6-methoxycyclohexan-1-ol
CID 130847345

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-2-(dimethylamino)-4-methoxycyclohexane-1,3-diol?
The IUPAC name of (1R,2S,3S,4S)-2-(dimethylamino)-4-methoxycyclohexane-1,3-diol (CID 23266363) is (1R,2S,3S,4S)-2-(dimethylamino)-4-methoxycyclohexane-1,3-diol.
What is the SMILES notation for (1R,2S,3S,4S)-2-(dimethylamino)-4-methoxycyclohexane-1,3-diol?
The canonical SMILES for (1R,2S,3S,4S)-2-(dimethylamino)-4-methoxycyclohexane-1,3-diol is CO[C@H]1CC[C@@H](O)[C@H](N(C)C)[C@@H]1O.
What is the InChIKey of (1R,2S,3S,4S)-2-(dimethylamino)-4-methoxycyclohexane-1,3-diol?
The InChIKey is NJBJWXOROMDWAL-RYPBNFRJSA-N. The full InChI is InChI=1S/C9H19NO3/c1-10(2)8-6(11)4-5-7(13-3)9(8)12/h6-9,11-12H,4-5H2,1-3H3/t6-,7+,8+,9-/m1/s1.
What are the key properties of (1R,2S,3S,4S)-2-(dimethylamino)-4-methoxycyclohexane-1,3-diol?
(1R,2S,3S,4S)-2-(dimethylamino)-4-methoxycyclohexane-1,3-diol has a molecular weight of 189.25 g/mol, XLogP of -0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-2-(dimethylamino)-4-methoxycyclohexane-1,3-diol is sourced from PubChem (CID 23266363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).