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

C28H42O6 — CID 10005125

IUPACethyl (1R,2R,4E,6E,10E,12E,14S,16R)-14-acetyloxy-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](OC(C)=O)C[C@@H]2C[C@H]1OC(C)(C)O2
InChIInChI=1S/C28H42O6/c1-8-31-26(30)28(7)17-16-21(3)13-11-9-10-12-20(2)14-15-23(32-22(4)29)18-24-19-25(28)34-27(5,6)33-24/h11-16,23-25H,8-10,17-19H2,1-7H3/b13-11+,15-14+,20-12+,21-16+/t23-,24-,25-,28-/m1/s1
InChIKeyGKKUYVIEUVSXCI-MHFHAWDQSA-N
MW474.64 g/mol
LogP5.98
Rot. Bonds3

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

ethyl (1R,2R,4E,6E,10E,12E,14S,16R)-14-acetyloxy-2,5,11,18,18-pentamethyl-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate (PubChem CID 10005125) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is ethyl (1R,2R,4E,6E,10E,12E,14S,16R)-14-acetyloxy-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,2R,4E,6E,10E,12E,14S,16R)-14-acetyloxy-2,5,11,18,18-pentamethyl-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate
PubChem CID10005125
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Nameethyl (1R,2R,4E,6E,10E,12E,14S,16R)-14-acetyloxy-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](OC(C)=O)C[C@@H]2C[C@H]1OC(C)(C)O2
InChIInChI=1S/C28H42O6/c1-8-31-26(30)28(7)17-16-21(3)13-11-9-10-12-20(2)14-15-23(32-22(4)29)18-24-19-25(28)34-27(5,6)33-24/h11-16,23-25H,8-10,17-19H2,1-7H3/b13-11+,15-14+,20-12+,21-16+/t23-,24-,25-,28-/m1/s1
InChIKeyGKKUYVIEUVSXCI-MHFHAWDQSA-N
XLogP5.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,4E,6E,10E,12E,14S,16R)-14-acetyloxy-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,2R,4E,6E,10E,12E,14S,16R)-14-acetyloxy-2,5,11,18,18-pentamethyl-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate (CID 10005125) is ethyl (1R,2R,4E,6E,10E,12E,14S,16R)-14-acetyloxy-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,2R,4E,6E,10E,12E,14S,16R)-14-acetyloxy-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,2R,4E,6E,10E,12E,14S,16R)-14-acetyloxy-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](OC(C)=O)C[C@@H]2C[C@H]1OC(C)(C)O2.
What is the InChIKey of ethyl (1R,2R,4E,6E,10E,12E,14S,16R)-14-acetyloxy-2,5,11,18,18-pentamethyl-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate?
The InChIKey is GKKUYVIEUVSXCI-MHFHAWDQSA-N. The full InChI is InChI=1S/C28H42O6/c1-8-31-26(30)28(7)17-16-21(3)13-11-9-10-12-20(2)14-15-23(32-22(4)29)18-24-19-25(28)34-27(5,6)33-24/h11-16,23-25H,8-10,17-19H2,1-7H3/b13-11+,15-14+,20-12+,21-16+/t23-,24-,25-,28-/m1/s1.
What are the key properties of ethyl (1R,2R,4E,6E,10E,12E,14S,16R)-14-acetyloxy-2,5,11,18,18-pentamethyl-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate?
ethyl (1R,2R,4E,6E,10E,12E,14S,16R)-14-acetyloxy-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 474.64 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,4E,6E,10E,12E,14S,16R)-14-acetyloxy-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 10005125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).