4-[3-amino-1-hydroxy-3-(3,4,5-trimethoxycyclohexyl)propyl]-2,6-dimethoxycyclohexan-1-ol

C20H39NO7 — CID 91435882

IUPAC4-[3-amino-1-hydroxy-3-(3,4,5-trimethoxycyclohexyl)propyl]-2,6-dimethoxycyclohexan-1-ol
SMILESCOC1CC(C(O)CC(N)C2CC(OC)C(OC)C(OC)C2)CC(OC)C1O
InChIInChI=1S/C20H39NO7/c1-24-15-8-12(9-16(25-2)19(15)23)14(22)10-13(21)11-6-17(26-3)20(28-5)18(7-11)27-4/h11-20,22-23H,6-10,21H2,1-5H3
InChIKeyJPDWWXXRJOVPCR-UHFFFAOYSA-N
MW405.53 g/mol
LogP0.32
Rot. Bonds9

About 4-[3-amino-1-hydroxy-3-(3,4,5-trimethoxycyclohexyl)propyl]-2,6-dimethoxycyclohexan-1-ol

4-[3-amino-1-hydroxy-3-(3,4,5-trimethoxycyclohexyl)propyl]-2,6-dimethoxycyclohexan-1-ol (PubChem CID 91435882) has the molecular formula C20H39NO7 and a molecular weight of 405.53 g/mol. Its IUPAC name is 4-[3-amino-1-hydroxy-3-(3,4,5-trimethoxycyclohexyl)propyl]-2,6-dimethoxycyclohexan-1-ol.

Molecular Properties

Compound Name4-[3-amino-1-hydroxy-3-(3,4,5-trimethoxycyclohexyl)propyl]-2,6-dimethoxycyclohexan-1-ol
PubChem CID91435882
Molecular FormulaC20H39NO7
Molecular Weight405.53 g/mol
Exact Mass405.27
IUPAC Name4-[3-amino-1-hydroxy-3-(3,4,5-trimethoxycyclohexyl)propyl]-2,6-dimethoxycyclohexan-1-ol
SMILESCOC1CC(C(O)CC(N)C2CC(OC)C(OC)C(OC)C2)CC(OC)C1O
InChIInChI=1S/C20H39NO7/c1-24-15-8-12(9-16(25-2)19(15)23)14(22)10-13(21)11-6-17(26-3)20(28-5)18(7-11)27-4/h11-20,22-23H,6-10,21H2,1-5H3
InChIKeyJPDWWXXRJOVPCR-UHFFFAOYSA-N
XLogP0.32
TPSA112.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-1-hydroxy-3-(3,4,5-trimethoxycyclohexyl)propyl]-2,6-dimethoxycyclohexan-1-ol?
The IUPAC name of 4-[3-amino-1-hydroxy-3-(3,4,5-trimethoxycyclohexyl)propyl]-2,6-dimethoxycyclohexan-1-ol (CID 91435882) is 4-[3-amino-1-hydroxy-3-(3,4,5-trimethoxycyclohexyl)propyl]-2,6-dimethoxycyclohexan-1-ol.
What is the SMILES notation for 4-[3-amino-1-hydroxy-3-(3,4,5-trimethoxycyclohexyl)propyl]-2,6-dimethoxycyclohexan-1-ol?
The canonical SMILES for 4-[3-amino-1-hydroxy-3-(3,4,5-trimethoxycyclohexyl)propyl]-2,6-dimethoxycyclohexan-1-ol is COC1CC(C(O)CC(N)C2CC(OC)C(OC)C(OC)C2)CC(OC)C1O.
What is the InChIKey of 4-[3-amino-1-hydroxy-3-(3,4,5-trimethoxycyclohexyl)propyl]-2,6-dimethoxycyclohexan-1-ol?
The InChIKey is JPDWWXXRJOVPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO7/c1-24-15-8-12(9-16(25-2)19(15)23)14(22)10-13(21)11-6-17(26-3)20(28-5)18(7-11)27-4/h11-20,22-23H,6-10,21H2,1-5H3.
What are the key properties of 4-[3-amino-1-hydroxy-3-(3,4,5-trimethoxycyclohexyl)propyl]-2,6-dimethoxycyclohexan-1-ol?
4-[3-amino-1-hydroxy-3-(3,4,5-trimethoxycyclohexyl)propyl]-2,6-dimethoxycyclohexan-1-ol has a molecular weight of 405.53 g/mol, XLogP of 0.32, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-1-hydroxy-3-(3,4,5-trimethoxycyclohexyl)propyl]-2,6-dimethoxycyclohexan-1-ol is sourced from PubChem (CID 91435882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).