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

C31H38ClN3O8 — CID 171346697

About 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

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 (PubChem CID 171346697) has the molecular formula C31H38ClN3O8 and a molecular weight of 616.11 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171346697
• Molecular Formula: C31H38ClN3O8
• Molecular Weight: 616.11 g/mol
• Exact Mass: 615.23
• IUPAC Name: 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
• SMILES: Cc1c(Cl)c(=O)oc2cc(OCCCn3cc(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)ccc12
• InChI: InChI=1S/C31H38ClN3O8/c1-17-6-9-24-19(3)28(40-29-31(24)23(17)10-11-30(4,41-29)42-43-31)38-16-20-15-35(34-33-20)12-5-13-37-21-7-8-22-18(2)26(32)27(36)39-25(22)14-21/h7-8,14-15,17,19,23-24,28-29H,5-6,9-13,16H2,1-4H3/t17-,19-,23+,24+,28+,29-,30-,31-/m1/s1
• InChIKey: BPOKXSTZIAMWIS-LYVCNVKSSA-N
• XLogP: 5.54
• TPSA: 116.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.11
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1c(Cl)c(=O)oc2cc(OCCCn3cc(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)ccc12.

What is the InChIKey of 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?

The InChIKey is BPOKXSTZIAMWIS-LYVCNVKSSA-N. The full InChI is InChI=1S/C31H38ClN3O8/c1-17-6-9-24-19(3)28(40-29-31(24)23(17)10-11-30(4,41-29)42-43-31)38-16-20-15-35(34-33-20)12-5-13-37-21-7-8-22-18(2)26(32)27(36)39-25(22)14-21/h7-8,14-15,17,19,23-24,28-29H,5-6,9-13,16H2,1-4H3/t17-,19-,23+,24+,28+,29-,30-,31-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 616.11 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 171346697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).