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

C18H32N2O5 — CID 138569560

IUPAC2-[3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol
SMILESCC1COC(OC2CCCC(OC3OC(CN)=CCC3N)C2)C(O)C1
InChIInChI=1S/C18H32N2O5/c1-11-7-16(21)18(22-10-11)24-13-4-2-3-12(8-13)23-17-15(20)6-5-14(9-19)25-17/h5,11-13,15-18,21H,2-4,6-10,19-20H2,1H3
InChIKeyXSLONWJWBVVWSQ-UHFFFAOYSA-N
MW356.46 g/mol
LogP0.99
Rot. Bonds5

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

2-[3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol (PubChem CID 138569560) has the molecular formula C18H32N2O5 and a molecular weight of 356.46 g/mol. Its IUPAC name is 2-[3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol.

Molecular Properties

Compound Name2-[3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol
PubChem CID138569560
Molecular FormulaC18H32N2O5
Molecular Weight356.46 g/mol
Exact Mass356.23
IUPAC Name2-[3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol
SMILESCC1COC(OC2CCCC(OC3OC(CN)=CCC3N)C2)C(O)C1
InChIInChI=1S/C18H32N2O5/c1-11-7-16(21)18(22-10-11)24-13-4-2-3-12(8-13)23-17-15(20)6-5-14(9-19)25-17/h5,11-13,15-18,21H,2-4,6-10,19-20H2,1H3
InChIKeyXSLONWJWBVVWSQ-UHFFFAOYSA-N
XLogP0.99
TPSA109.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol?
The IUPAC name of 2-[3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol (CID 138569560) is 2-[3-[[3-amino-6-(aminomethyl)-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-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol?
The canonical SMILES for 2-[3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol is CC1COC(OC2CCCC(OC3OC(CN)=CCC3N)C2)C(O)C1.
What is the InChIKey of 2-[3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol?
The InChIKey is XSLONWJWBVVWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O5/c1-11-7-16(21)18(22-10-11)24-13-4-2-3-12(8-13)23-17-15(20)6-5-14(9-19)25-17/h5,11-13,15-18,21H,2-4,6-10,19-20H2,1H3.
What are the key properties of 2-[3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol?
2-[3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol has a molecular weight of 356.46 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-5-methyloxan-3-ol is sourced from PubChem (CID 138569560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).