3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one

C20H26N2O7 — CID 46215043

IUPAC3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one
SMILESO=c1ccoc(CN2CCCOCCCN(Cc3occc(=O)c3O)CC2)c1O
InChIInChI=1S/C20H26N2O7/c23-15-3-11-28-17(19(15)25)13-21-5-1-9-27-10-2-6-22(8-7-21)14-18-20(26)16(24)4-12-29-18/h3-4,11-12,25-26H,1-2,5-10,13-14H2
InChIKeyHCPMNEGPEMTOFW-UHFFFAOYSA-N
MW406.44 g/mol
LogP1.12
Rot. Bonds4

About 3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one

3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one (PubChem CID 46215043) has the molecular formula C20H26N2O7 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one
PubChem CID46215043
Molecular FormulaC20H26N2O7
Molecular Weight406.44 g/mol
Exact Mass406.17
IUPAC Name3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one
SMILESO=c1ccoc(CN2CCCOCCCN(Cc3occc(=O)c3O)CC2)c1O
InChIInChI=1S/C20H26N2O7/c23-15-3-11-28-17(19(15)25)13-21-5-1-9-27-10-2-6-22(8-7-21)14-18-20(26)16(24)4-12-29-18/h3-4,11-12,25-26H,1-2,5-10,13-14H2
InChIKeyHCPMNEGPEMTOFW-UHFFFAOYSA-N
XLogP1.12
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-hydroxyethyl)piperazin-1-yl]methyl]-6-methyl-pyran-4-one
CID 71591127
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-[(4-methylpiperazin-1-yl)methyl]pyran-4-one
CID 45093780
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-[[10-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyran-4-one
CID 46215212

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one (CID 46215043) is 3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one is O=c1ccoc(CN2CCCOCCCN(Cc3occc(=O)c3O)CC2)c1O.
What is the InChIKey of 3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one?
The InChIKey is HCPMNEGPEMTOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O7/c23-15-3-11-28-17(19(15)25)13-21-5-1-9-27-10-2-6-22(8-7-21)14-18-20(26)16(24)4-12-29-18/h3-4,11-12,25-26H,1-2,5-10,13-14H2.
What are the key properties of 3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one?
3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one has a molecular weight of 406.44 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one is sourced from PubChem (CID 46215043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).