[(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-(morpholin-4-ylmethyl)-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate

C23H37NO8 — CID 10049669

IUPAC[(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-(morpholin-4-ylmethyl)-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)[C@@H](C)C[C@H]2OC(=O)C(CN3CCOCC3)[C@H]12
InChIInChI=1S/C23H37NO8/c1-13(2)20(26)31-17-10-22(4)18(25)11-23(28,32-22)14(3)9-16-19(17)15(21(27)30-16)12-24-5-7-29-8-6-24/h13-19,25,28H,5-12H2,1-4H3/t14-,15?,16+,17+,18-,19-,22+,23+/m0/s1
InChIKeyMMZOOLLYUPRILI-XPQKIMOCSA-N
MW455.55 g/mol
LogP0.70
Rot. Bonds4

About [(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-(morpholin-4-ylmethyl)-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate

[(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-(morpholin-4-ylmethyl)-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate (PubChem CID 10049669) has the molecular formula C23H37NO8 and a molecular weight of 455.55 g/mol. Its IUPAC name is [(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-(morpholin-4-ylmethyl)-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-(morpholin-4-ylmethyl)-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
PubChem CID10049669
Molecular FormulaC23H37NO8
Molecular Weight455.55 g/mol
Exact Mass455.25
IUPAC Name[(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-(morpholin-4-ylmethyl)-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)[C@@H](C)C[C@H]2OC(=O)C(CN3CCOCC3)[C@H]12
InChIInChI=1S/C23H37NO8/c1-13(2)20(26)31-17-10-22(4)18(25)11-23(28,32-22)14(3)9-16-19(17)15(21(27)30-16)12-24-5-7-29-8-6-24/h13-19,25,28H,5-12H2,1-4H3/t14-,15?,16+,17+,18-,19-,22+,23+/m0/s1
InChIKeyMMZOOLLYUPRILI-XPQKIMOCSA-N
XLogP0.70
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-(morpholin-4-ylmethyl)-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-(morpholin-4-ylmethyl)-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate?
The IUPAC name of [(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-(morpholin-4-ylmethyl)-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate (CID 10049669) is [(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-(morpholin-4-ylmethyl)-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate.
What is the SMILES notation for [(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-(morpholin-4-ylmethyl)-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate?
The canonical SMILES for [(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-(morpholin-4-ylmethyl)-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate is CC(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)[C@@H](C)C[C@H]2OC(=O)C(CN3CCOCC3)[C@H]12.
What is the InChIKey of [(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-(morpholin-4-ylmethyl)-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate?
The InChIKey is MMZOOLLYUPRILI-XPQKIMOCSA-N. The full InChI is InChI=1S/C23H37NO8/c1-13(2)20(26)31-17-10-22(4)18(25)11-23(28,32-22)14(3)9-16-19(17)15(21(27)30-16)12-24-5-7-29-8-6-24/h13-19,25,28H,5-12H2,1-4H3/t14-,15?,16+,17+,18-,19-,22+,23+/m0/s1.
What are the key properties of [(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-(morpholin-4-ylmethyl)-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate?
[(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-(morpholin-4-ylmethyl)-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate has a molecular weight of 455.55 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-(morpholin-4-ylmethyl)-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate is sourced from PubChem (CID 10049669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).