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

C30H37N3O7 — CID 155539140

IUPAC5,7-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
SMILESCc1cc(C)c2c(Cn3cc(CO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)nn3)cc(=O)oc2c1
InChIInChI=1S/C30H37N3O7/c1-16-10-18(3)26-20(12-25(34)36-24(26)11-16)13-33-14-21(31-32-33)15-35-27-19(4)23-7-6-17(2)22-8-9-29(5)38-28(37-27)30(22,23)40-39-29/h10-12,14,17,19,22-23,27-28H,6-9,13,15H2,1-5H3/t17-,19-,22+,23+,27+,28-,29-,30-/m1/s1
InChIKeyUPGUPXLWXQKVQC-QKEVXIHXSA-N
MW551.64 g/mol
LogP4.77
Rot. Bonds5

About 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

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 (PubChem CID 155539140) has the molecular formula C30H37N3O7 and a molecular weight of 551.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,7-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
PubChem CID155539140
Molecular FormulaC30H37N3O7
Molecular Weight551.64 g/mol
Exact Mass551.26
IUPAC Name5,7-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
SMILESCc1cc(C)c2c(Cn3cc(CO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)nn3)cc(=O)oc2c1
InChIInChI=1S/C30H37N3O7/c1-16-10-18(3)26-20(12-25(34)36-24(26)11-16)13-33-14-21(31-32-33)15-35-27-19(4)23-7-6-17(2)22-8-9-29(5)38-28(37-27)30(22,23)40-39-29/h10-12,14,17,19,22-23,27-28H,6-9,13,15H2,1-5H3/t17-,19-,22+,23+,27+,28-,29-,30-/m1/s1
InChIKeyUPGUPXLWXQKVQC-QKEVXIHXSA-N
XLogP4.77
TPSA107.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[[(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-[9-[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]nonyl]triazole
CID 56590910
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-(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
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
(1R,4R,5R,8S,9R,10S,12S,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 163004724
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(Z)-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]oxy]but-2-enoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 46227494
(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-[[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c2c(Cn3cc(CO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)nn3)cc(=O)oc2c1.
What is the InChIKey of 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?
The InChIKey is UPGUPXLWXQKVQC-QKEVXIHXSA-N. The full InChI is InChI=1S/C30H37N3O7/c1-16-10-18(3)26-20(12-25(34)36-24(26)11-16)13-33-14-21(31-32-33)15-35-27-19(4)23-7-6-17(2)22-8-9-29(5)38-28(37-27)30(22,23)40-39-29/h10-12,14,17,19,22-23,27-28H,6-9,13,15H2,1-5H3/t17-,19-,22+,23+,27+,28-,29-,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 551.64 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155539140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).