2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol

C20H36N2O6 — CID 138569563

IUPAC2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol
SMILESCC1COC(OC2CCCC(OC3OC(CNCCO)=CCC3N)C2)C(O)C1
InChIInChI=1S/C20H36N2O6/c1-13-9-18(24)20(25-12-13)27-15-4-2-3-14(10-15)26-19-17(21)6-5-16(28-19)11-22-7-8-23/h5,13-15,17-20,22-24H,2-4,6-12,21H2,1H3
InChIKeyCKHWQMINWLHEGQ-UHFFFAOYSA-N
MW400.52 g/mol
LogP0.61
Rot. Bonds8

About 2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol

2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol (PubChem CID 138569563) has the molecular formula C20H36N2O6 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol.

Molecular Properties

Compound Name2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol
PubChem CID138569563
Molecular FormulaC20H36N2O6
Molecular Weight400.52 g/mol
Exact Mass400.26
IUPAC Name2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol
SMILESCC1COC(OC2CCCC(OC3OC(CNCCO)=CCC3N)C2)C(O)C1
InChIInChI=1S/C20H36N2O6/c1-13-9-18(24)20(25-12-13)27-15-4-2-3-14(10-15)26-19-17(21)6-5-16(28-19)11-22-7-8-23/h5,13-15,17-20,22-24H,2-4,6-12,21H2,1H3
InChIKeyCKHWQMINWLHEGQ-UHFFFAOYSA-N
XLogP0.61
TPSA115.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol?
The IUPAC name of 2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol (CID 138569563) is 2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol.
What is the SMILES notation for 2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol?
The canonical SMILES for 2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol is CC1COC(OC2CCCC(OC3OC(CNCCO)=CCC3N)C2)C(O)C1.
What is the InChIKey of 2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol?
The InChIKey is CKHWQMINWLHEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O6/c1-13-9-18(24)20(25-12-13)27-15-4-2-3-14(10-15)26-19-17(21)6-5-16(28-19)11-22-7-8-23/h5,13-15,17-20,22-24H,2-4,6-12,21H2,1H3.
What are the key properties of 2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol?
2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol has a molecular weight of 400.52 g/mol, XLogP of 0.61, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol is sourced from PubChem (CID 138569563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).