3-hydroxy-2-[[10-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyran-4-one

C20H26N2O8 — CID 46215212

IUPAC3-hydroxy-2-[[10-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyran-4-one
SMILESO=c1ccoc(CN2CCOCCN(Cc3occc(=O)c3O)CCOCC2)c1O
InChIInChI=1S/C20H26N2O8/c23-15-1-7-29-17(19(15)25)13-21-3-9-27-11-5-22(6-12-28-10-4-21)14-18-20(26)16(24)2-8-30-18/h1-2,7-8,25-26H,3-6,9-14H2
InChIKeyFFAGLYDBSBWQKL-UHFFFAOYSA-N
MW422.43 g/mol
LogP0.36
Rot. Bonds4

About 3-hydroxy-2-[[10-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyran-4-one

3-hydroxy-2-[[10-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyran-4-one (PubChem CID 46215212) has the molecular formula C20H26N2O8 and a molecular weight of 422.43 g/mol. Its IUPAC name is 3-hydroxy-2-[[10-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[10-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyran-4-one
PubChem CID46215212
Molecular FormulaC20H26N2O8
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Name3-hydroxy-2-[[10-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyran-4-one
SMILESO=c1ccoc(CN2CCOCCN(Cc3occc(=O)c3O)CCOCC2)c1O
InChIInChI=1S/C20H26N2O8/c23-15-1-7-29-17(19(15)25)13-21-3-9-27-11-5-22(6-12-28-10-4-21)14-18-20(26)16(24)2-8-30-18/h1-2,7-8,25-26H,3-6,9-14H2
InChIKeyFFAGLYDBSBWQKL-UHFFFAOYSA-N
XLogP0.36
TPSA125.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-hydroxy-2-[[10-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyran-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-Hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyran-4-one
CID 46215044
3-Hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one
CID 46200934
3-Hydroxy-2-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-6-methyl-pyran-4-one
CID 71590995
2-[[4-(2-Ethoxyethyl)piperazin-1-yl]methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 71591132
5-Hydroxy-2-(morpholinomethyl)-4H-pyran-4-one
CID 3318252
2-[[Ethyl-[3-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one
CID 46214886
3-Hydroxy-2-[[2-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]pyran-4-one
CID 46214887
3-Hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-oxadiazonan-4-yl]methyl]pyran-4-one
CID 46215040
3-Hydroxy-2-[[5-[(3-hydroxy-4-oxopyran-2-yl)methyl]-9-methyl-1,5,9-triazacyclododec-1-yl]methyl]pyran-4-one
CID 46215041
2-[[4-Ethyl-7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one
CID 46215042
3-Hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one
CID 46215043
3-Hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]pyran-4-one
CID 46215213

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[10-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-2-[[10-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyran-4-one (CID 46215212) is 3-hydroxy-2-[[10-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[10-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[10-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyran-4-one is O=c1ccoc(CN2CCOCCN(Cc3occc(=O)c3O)CCOCC2)c1O.
What is the InChIKey of 3-hydroxy-2-[[10-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyran-4-one?
The InChIKey is FFAGLYDBSBWQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O8/c23-15-1-7-29-17(19(15)25)13-21-3-9-27-11-5-22(6-12-28-10-4-21)14-18-20(26)16(24)2-8-30-18/h1-2,7-8,25-26H,3-6,9-14H2.
What are the key properties of 3-hydroxy-2-[[10-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyran-4-one?
3-hydroxy-2-[[10-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyran-4-one has a molecular weight of 422.43 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[10-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyran-4-one is sourced from PubChem (CID 46215212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).