ethyl (2S,5R,6R)-5-[(E,5R)-8-iodo-5,7-dimethyloct-7-enyl]-10,13,13-trimethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate

C26H42INO4 — CID 135014921

IUPACethyl (2S,5R,6R)-5-[(E,5R)-8-iodo-5,7-dimethyloct-7-enyl]-10,13,13-trimethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate
SMILESCCOC(=O)[C@H]1C2OC3[C@H](C4CCC3(C)C4(C)C)N2O[C@@H]1CCCC[C@@H](C)C/C(C)=C/I
InChIInChI=1S/C26H42INO4/c1-7-30-24(29)20-19(11-9-8-10-16(2)14-17(3)15-27)32-28-21-18-12-13-26(6,25(18,4)5)22(21)31-23(20)28/h15-16,18-23H,7-14H2,1-6H3/b17-15+/t16-,18?,19-,20-,21+,22?,23?,26?/m1/s1
InChIKeyVYHLOVMHDUVYAT-YYYAPCKGSA-N
MW559.53 g/mol
LogP6.26
Rot. Bonds9

About ethyl (2S,5R,6R)-5-[(E,5R)-8-iodo-5,7-dimethyloct-7-enyl]-10,13,13-trimethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate

ethyl (2S,5R,6R)-5-[(E,5R)-8-iodo-5,7-dimethyloct-7-enyl]-10,13,13-trimethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate (PubChem CID 135014921) has the molecular formula C26H42INO4 and a molecular weight of 559.53 g/mol. Its IUPAC name is ethyl (2S,5R,6R)-5-[(E,5R)-8-iodo-5,7-dimethyloct-7-enyl]-10,13,13-trimethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R,6R)-5-[(E,5R)-8-iodo-5,7-dimethyloct-7-enyl]-10,13,13-trimethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate
PubChem CID135014921
Molecular FormulaC26H42INO4
Molecular Weight559.53 g/mol
Exact Mass559.22
IUPAC Nameethyl (2S,5R,6R)-5-[(E,5R)-8-iodo-5,7-dimethyloct-7-enyl]-10,13,13-trimethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate
SMILESCCOC(=O)[C@H]1C2OC3[C@H](C4CCC3(C)C4(C)C)N2O[C@@H]1CCCC[C@@H](C)C/C(C)=C/I
InChIInChI=1S/C26H42INO4/c1-7-30-24(29)20-19(11-9-8-10-16(2)14-17(3)15-27)32-28-21-18-12-13-26(6,25(18,4)5)22(21)31-23(20)28/h15-16,18-23H,7-14H2,1-6H3/b17-15+/t16-,18?,19-,20-,21+,22?,23?,26?/m1/s1
InChIKeyVYHLOVMHDUVYAT-YYYAPCKGSA-N
XLogP6.26
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.53
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl (2S,5R,6R)-5-[(E,5R)-8-iodo-5,7-dimethyloct-7-enyl]-10,13,13-trimethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R,6R)-5-[(E,5R)-8-iodo-5,7-dimethyloct-7-enyl]-10,13,13-trimethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate?
The IUPAC name of ethyl (2S,5R,6R)-5-[(E,5R)-8-iodo-5,7-dimethyloct-7-enyl]-10,13,13-trimethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate (CID 135014921) is ethyl (2S,5R,6R)-5-[(E,5R)-8-iodo-5,7-dimethyloct-7-enyl]-10,13,13-trimethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate.
What is the SMILES notation for ethyl (2S,5R,6R)-5-[(E,5R)-8-iodo-5,7-dimethyloct-7-enyl]-10,13,13-trimethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate?
The canonical SMILES for ethyl (2S,5R,6R)-5-[(E,5R)-8-iodo-5,7-dimethyloct-7-enyl]-10,13,13-trimethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate is CCOC(=O)[C@H]1C2OC3[C@H](C4CCC3(C)C4(C)C)N2O[C@@H]1CCCC[C@@H](C)C/C(C)=C/I.
What is the InChIKey of ethyl (2S,5R,6R)-5-[(E,5R)-8-iodo-5,7-dimethyloct-7-enyl]-10,13,13-trimethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate?
The InChIKey is VYHLOVMHDUVYAT-YYYAPCKGSA-N. The full InChI is InChI=1S/C26H42INO4/c1-7-30-24(29)20-19(11-9-8-10-16(2)14-17(3)15-27)32-28-21-18-12-13-26(6,25(18,4)5)22(21)31-23(20)28/h15-16,18-23H,7-14H2,1-6H3/b17-15+/t16-,18?,19-,20-,21+,22?,23?,26?/m1/s1.
What are the key properties of ethyl (2S,5R,6R)-5-[(E,5R)-8-iodo-5,7-dimethyloct-7-enyl]-10,13,13-trimethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate?
ethyl (2S,5R,6R)-5-[(E,5R)-8-iodo-5,7-dimethyloct-7-enyl]-10,13,13-trimethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate has a molecular weight of 559.53 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R,6R)-5-[(E,5R)-8-iodo-5,7-dimethyloct-7-enyl]-10,13,13-trimethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate is sourced from PubChem (CID 135014921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).