7-hydroxy-4-[[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]methyl]chromen-2-one

C28H33N3O8 — CID 155543592

IUPAC7-hydroxy-4-[[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]methyl]chromen-2-one
SMILESC[C@H]1[C@@H](OCc2cn(Cc3cc(=O)oc4cc(O)ccc34)nn2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C28H33N3O8/c1-15-4-7-22-16(2)25(36-26-28(22)21(15)8-9-27(3,37-26)38-39-28)34-14-18-13-31(30-29-18)12-17-10-24(33)35-23-11-19(32)5-6-20(17)23/h5-6,10-11,13,15-16,21-22,25-26,32H,4,7-9,12,14H2,1-3H3/t15-,16-,21+,22+,25+,26-,27-,28-/m1/s1
InChIKeyANFPBINDQXTIFO-VOEABPQTSA-N
MW539.59 g/mol
LogP3.86
Rot. Bonds5

About 7-hydroxy-4-[[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]methyl]chromen-2-one

7-hydroxy-4-[[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]methyl]chromen-2-one (PubChem CID 155543592) has the molecular formula C28H33N3O8 and a molecular weight of 539.59 g/mol. Its IUPAC name is 7-hydroxy-4-[[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-[[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]methyl]chromen-2-one
PubChem CID155543592
Molecular FormulaC28H33N3O8
Molecular Weight539.59 g/mol
Exact Mass539.23
IUPAC Name7-hydroxy-4-[[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]methyl]chromen-2-one
SMILESC[C@H]1[C@@H](OCc2cn(Cc3cc(=O)oc4cc(O)ccc34)nn2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C28H33N3O8/c1-15-4-7-22-16(2)25(36-26-28(22)21(15)8-9-27(3,37-26)38-39-28)34-14-18-13-31(30-29-18)12-17-10-24(33)35-23-11-19(32)5-6-20(17)23/h5-6,10-11,13,15-16,21-22,25-26,32H,4,7-9,12,14H2,1-3H3/t15-,16-,21+,22+,25+,26-,27-,28-/m1/s1
InChIKeyANFPBINDQXTIFO-VOEABPQTSA-N
XLogP3.86
TPSA127.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 7-hydroxy-4-[[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]methyl]chromen-2-one with MolForge

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Related Compounds

5,7-dimethyl-4-[[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]methyl]chromen-2-one
CID 155539140
4-(trifluoromethyl)-7-[2-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]ethoxy]chromen-2-one
CID 132549014
4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[5-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]pentyl]triazole
CID 56590909
4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[8-[4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]octyl]triazole
CID 161363409
4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[5-[4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]pentyl]triazole
CID 161363408
3-chloro-4-methyl-7-[3-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]propoxy]chromen-2-one
CID 171346697
1-[[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperidine
CID 10600486
[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methanol
CID 10949484
(1S,4S,5R,8S,9R,10S,12R,13R)-10-[(2-fluorophenyl)methoxy]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11014683
2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol
CID 123201928
3-methoxy-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid
CID 176697091
methyl 4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoate
CID 11112857

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-[[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]methyl]chromen-2-one?
The IUPAC name of 7-hydroxy-4-[[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]methyl]chromen-2-one (CID 155543592) is 7-hydroxy-4-[[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-4-[[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-4-[[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]methyl]chromen-2-one is C[C@H]1[C@@H](OCc2cn(Cc3cc(=O)oc4cc(O)ccc34)nn2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 7-hydroxy-4-[[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]methyl]chromen-2-one?
The InChIKey is ANFPBINDQXTIFO-VOEABPQTSA-N. The full InChI is InChI=1S/C28H33N3O8/c1-15-4-7-22-16(2)25(36-26-28(22)21(15)8-9-27(3,37-26)38-39-28)34-14-18-13-31(30-29-18)12-17-10-24(33)35-23-11-19(32)5-6-20(17)23/h5-6,10-11,13,15-16,21-22,25-26,32H,4,7-9,12,14H2,1-3H3/t15-,16-,21+,22+,25+,26-,27-,28-/m1/s1.
What are the key properties of 7-hydroxy-4-[[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]methyl]chromen-2-one?
7-hydroxy-4-[[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]methyl]chromen-2-one has a molecular weight of 539.59 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-[[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 155543592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).