ethyl (1R,2S,4E,6E,10E,12E,16S)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate

C26H38O5 — CID 10410456

IUPACethyl (1R,2S,4E,6E,10E,12E,16S)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)C/C=C(C)/C=C/CC/C=C(C)/C=C/C(=O)C[C@@H]2C[C@H]1OC(C)(C)O2
InChIInChI=1S/C26H38O5/c1-7-29-24(28)26(6)16-15-20(3)12-10-8-9-11-19(2)13-14-21(27)17-22-18-23(26)31-25(4,5)30-22/h10-15,22-23H,7-9,16-18H2,1-6H3/b12-10+,14-13+,19-11+,20-15+/t22-,23-,26+/m1/s1
InChIKeyLIWBGUQSFHZSJJ-AJSUSTHKSA-N
MW430.59 g/mol
LogP5.61
Rot. Bonds2

About ethyl (1R,2S,4E,6E,10E,12E,16S)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate

ethyl (1R,2S,4E,6E,10E,12E,16S)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate (PubChem CID 10410456) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is ethyl (1R,2S,4E,6E,10E,12E,16S)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,4E,6E,10E,12E,16S)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate
PubChem CID10410456
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Nameethyl (1R,2S,4E,6E,10E,12E,16S)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)C/C=C(C)/C=C/CC/C=C(C)/C=C/C(=O)C[C@@H]2C[C@H]1OC(C)(C)O2
InChIInChI=1S/C26H38O5/c1-7-29-24(28)26(6)16-15-20(3)12-10-8-9-11-19(2)13-14-21(27)17-22-18-23(26)31-25(4,5)30-22/h10-15,22-23H,7-9,16-18H2,1-6H3/b12-10+,14-13+,19-11+,20-15+/t22-,23-,26+/m1/s1
InChIKeyLIWBGUQSFHZSJJ-AJSUSTHKSA-N
XLogP5.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (1R,2S,4E,6E,10E,12E,16S)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,4E,6E,10E,12E,16S)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate?
The IUPAC name of ethyl (1R,2S,4E,6E,10E,12E,16S)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate (CID 10410456) is ethyl (1R,2S,4E,6E,10E,12E,16S)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,4E,6E,10E,12E,16S)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,4E,6E,10E,12E,16S)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate is CCOC(=O)[C@@]1(C)C/C=C(C)/C=C/CC/C=C(C)/C=C/C(=O)C[C@@H]2C[C@H]1OC(C)(C)O2.
What is the InChIKey of ethyl (1R,2S,4E,6E,10E,12E,16S)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate?
The InChIKey is LIWBGUQSFHZSJJ-AJSUSTHKSA-N. The full InChI is InChI=1S/C26H38O5/c1-7-29-24(28)26(6)16-15-20(3)12-10-8-9-11-19(2)13-14-21(27)17-22-18-23(26)31-25(4,5)30-22/h10-15,22-23H,7-9,16-18H2,1-6H3/b12-10+,14-13+,19-11+,20-15+/t22-,23-,26+/m1/s1.
What are the key properties of ethyl (1R,2S,4E,6E,10E,12E,16S)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate?
ethyl (1R,2S,4E,6E,10E,12E,16S)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate has a molecular weight of 430.59 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,4E,6E,10E,12E,16S)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate is sourced from PubChem (CID 10410456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).