3-hydroxy-2-[[16-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyran-4-one

C24H34N2O10 — CID 46215215

IUPAC3-hydroxy-2-[[16-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyran-4-one
SMILESO=c1ccoc(CN2CCOCCOCCN(Cc3occc(=O)c3O)CCOCCOCC2)c1O
InChIInChI=1S/C24H34N2O10/c27-19-1-7-35-21(23(19)29)17-25-3-9-31-13-15-33-11-5-26(6-12-34-16-14-32-10-4-25)18-22-24(30)20(28)2-8-36-22/h1-2,7-8,29-30H,3-6,9-18H2
InChIKeyLESUENNYXOLWEX-UHFFFAOYSA-N
MW510.54 g/mol
LogP0.39
Rot. Bonds4

About 3-hydroxy-2-[[16-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyran-4-one

3-hydroxy-2-[[16-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyran-4-one (PubChem CID 46215215) has the molecular formula C24H34N2O10 and a molecular weight of 510.54 g/mol. Its IUPAC name is 3-hydroxy-2-[[16-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[16-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyran-4-one
PubChem CID46215215
Molecular FormulaC24H34N2O10
Molecular Weight510.54 g/mol
Exact Mass510.22
IUPAC Name3-hydroxy-2-[[16-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyran-4-one
SMILESO=c1ccoc(CN2CCOCCOCCN(Cc3occc(=O)c3O)CCOCCOCC2)c1O
InChIInChI=1S/C24H34N2O10/c27-19-1-7-35-21(23(19)29)17-25-3-9-31-13-15-33-11-5-26(6-12-34-16-14-32-10-4-25)18-22-24(30)20(28)2-8-36-22/h1-2,7-8,29-30H,3-6,9-18H2
InChIKeyLESUENNYXOLWEX-UHFFFAOYSA-N
XLogP0.39
TPSA144.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.54
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[16-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-2-[[16-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyran-4-one (CID 46215215) is 3-hydroxy-2-[[16-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[16-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[16-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyran-4-one is O=c1ccoc(CN2CCOCCOCCN(Cc3occc(=O)c3O)CCOCCOCC2)c1O.
What is the InChIKey of 3-hydroxy-2-[[16-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyran-4-one?
The InChIKey is LESUENNYXOLWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O10/c27-19-1-7-35-21(23(19)29)17-25-3-9-31-13-15-33-11-5-26(6-12-34-16-14-32-10-4-25)18-22-24(30)20(28)2-8-36-22/h1-2,7-8,29-30H,3-6,9-18H2.
What are the key properties of 3-hydroxy-2-[[16-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyran-4-one?
3-hydroxy-2-[[16-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyran-4-one has a molecular weight of 510.54 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[16-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyran-4-one is sourced from PubChem (CID 46215215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).