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

C22H32N2O6 — CID 89060835

IUPAC3-hydroxy-2-[[8-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one
SMILESC/C=C\C(=O)/C(O)=C(\C)CN1CCCOCCCN(Cc2occc(=O)c2O)CC1
InChIInChI=1S/C22H32N2O6/c1-3-6-18(25)21(27)17(2)15-23-8-4-12-29-13-5-9-24(11-10-23)16-20-22(28)19(26)7-14-30-20/h3,6-7,14,27-28H,4-5,8-13,15-16H2,1-2H3/b6-3-,21-17-
InChIKeySPAPOPUBPLCQRM-PFZAQUPNSA-N
MW420.51 g/mol
LogP2.24
Rot. Bonds6

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

3-hydroxy-2-[[8-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one (PubChem CID 89060835) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-hydroxy-2-[[8-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[8-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one
PubChem CID89060835
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Name3-hydroxy-2-[[8-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one
SMILESC/C=C\C(=O)/C(O)=C(\C)CN1CCCOCCCN(Cc2occc(=O)c2O)CC1
InChIInChI=1S/C22H32N2O6/c1-3-6-18(25)21(27)17(2)15-23-8-4-12-29-13-5-9-24(11-10-23)16-20-22(28)19(26)7-14-30-20/h3,6-7,14,27-28H,4-5,8-13,15-16H2,1-2H3/b6-3-,21-17-
InChIKeySPAPOPUBPLCQRM-PFZAQUPNSA-N
XLogP2.24
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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
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-[[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
3-Hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10,13-trimethyl-1,4,7,10,13-pentazacyclopentadec-1-yl]methyl]pyran-4-one
CID 46215214
3-Hydroxy-2-[[19-[(3-hydroxy-4-oxopyran-2-yl)methyl]-10,13,16-trimethyl-1,4-dioxa-7,10,13,16,19-pentazacyclohenicos-7-yl]methyl]pyran-4-one
CID 46215216
2-[[4-ethyl-7-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one
CID 89060740
2-[[ethyl-[3-[ethyl-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one
CID 89060834

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[8-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-2-[[8-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one (CID 89060835) is 3-hydroxy-2-[[8-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[8-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[8-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one is C/C=C\C(=O)/C(O)=C(\C)CN1CCCOCCCN(Cc2occc(=O)c2O)CC1.
What is the InChIKey of 3-hydroxy-2-[[8-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one?
The InChIKey is SPAPOPUBPLCQRM-PFZAQUPNSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-3-6-18(25)21(27)17(2)15-23-8-4-12-29-13-5-9-24(11-10-23)16-20-22(28)19(26)7-14-30-20/h3,6-7,14,27-28H,4-5,8-13,15-16H2,1-2H3/b6-3-,21-17-.
What are the key properties of 3-hydroxy-2-[[8-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one?
3-hydroxy-2-[[8-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one has a molecular weight of 420.51 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[8-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one is sourced from PubChem (CID 89060835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).