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

C26H40O5 — CID 10477940

IUPACethyl (1R,2S,4E,6E,10E,12E,14S,16R)-14-hydroxy-2,5,11,18,18-pentamethyl-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@@H](O)C[C@@H]2C[C@H]1OC(C)(C)O2
InChIInChI=1S/C26H40O5/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/h10-15,21-23,27H,7-9,16-18H2,1-6H3/b12-10+,14-13+,19-11+,20-15+/t21-,22-,23-,26+/m1/s1
InChIKeyUIUPQCZZZLCSSL-HNUSZLJWSA-N
MW432.60 g/mol
LogP5.41
Rot. Bonds2

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

ethyl (1R,2S,4E,6E,10E,12E,14S,16R)-14-hydroxy-2,5,11,18,18-pentamethyl-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate (PubChem CID 10477940) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is ethyl (1R,2S,4E,6E,10E,12E,14S,16R)-14-hydroxy-2,5,11,18,18-pentamethyl-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,4E,6E,10E,12E,14S,16R)-14-hydroxy-2,5,11,18,18-pentamethyl-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate
PubChem CID10477940
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Nameethyl (1R,2S,4E,6E,10E,12E,14S,16R)-14-hydroxy-2,5,11,18,18-pentamethyl-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@@H](O)C[C@@H]2C[C@H]1OC(C)(C)O2
InChIInChI=1S/C26H40O5/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/h10-15,21-23,27H,7-9,16-18H2,1-6H3/b12-10+,14-13+,19-11+,20-15+/t21-,22-,23-,26+/m1/s1
InChIKeyUIUPQCZZZLCSSL-HNUSZLJWSA-N
XLogP5.41
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1R,2S,4E,6E,10E,12E,14S,16R)-14-hydroxy-2,5,11,18,18-pentamethyl-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,14S,16R)-14-hydroxy-2,5,11,18,18-pentamethyl-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,14S,16R)-14-hydroxy-2,5,11,18,18-pentamethyl-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate (CID 10477940) is ethyl (1R,2S,4E,6E,10E,12E,14S,16R)-14-hydroxy-2,5,11,18,18-pentamethyl-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,14S,16R)-14-hydroxy-2,5,11,18,18-pentamethyl-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,14S,16R)-14-hydroxy-2,5,11,18,18-pentamethyl-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@@H](O)C[C@@H]2C[C@H]1OC(C)(C)O2.
What is the InChIKey of ethyl (1R,2S,4E,6E,10E,12E,14S,16R)-14-hydroxy-2,5,11,18,18-pentamethyl-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate?
The InChIKey is UIUPQCZZZLCSSL-HNUSZLJWSA-N. The full InChI is InChI=1S/C26H40O5/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/h10-15,21-23,27H,7-9,16-18H2,1-6H3/b12-10+,14-13+,19-11+,20-15+/t21-,22-,23-,26+/m1/s1.
What are the key properties of ethyl (1R,2S,4E,6E,10E,12E,14S,16R)-14-hydroxy-2,5,11,18,18-pentamethyl-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate?
ethyl (1R,2S,4E,6E,10E,12E,14S,16R)-14-hydroxy-2,5,11,18,18-pentamethyl-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate has a molecular weight of 432.60 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,4E,6E,10E,12E,14S,16R)-14-hydroxy-2,5,11,18,18-pentamethyl-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate is sourced from PubChem (CID 10477940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).