[(4R,5R,6R,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2S)-2-methyl-3-oxopentanoate

C22H36O7 — CID 162914431

IUPAC[(4R,5R,6R,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2S)-2-methyl-3-oxopentanoate
SMILESCCC(=O)[C@H](C)C(=O)O[C@H]([C@@H](C)C(=O)CC)[C@@H](C)C(=O)[C@H](C)[C@H](CC)OC(C)=O
InChIInChI=1S/C22H36O7/c1-9-17(24)12(4)21(29-22(27)13(5)18(25)10-2)15(7)20(26)14(6)19(11-3)28-16(8)23/h12-15,19,21H,9-11H2,1-8H3/t12-,13-,14+,15-,19-,21+/m0/s1
InChIKeyBXPUQZCMXTUGDK-YIWZFPOSSA-N
MW412.52 g/mol
LogP3.31
Rot. Bonds13

About [(4R,5R,6R,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2S)-2-methyl-3-oxopentanoate

[(4R,5R,6R,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2S)-2-methyl-3-oxopentanoate (PubChem CID 162914431) has the molecular formula C22H36O7 and a molecular weight of 412.52 g/mol. Its IUPAC name is [(4R,5R,6R,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2S)-2-methyl-3-oxopentanoate.

Molecular Properties

Compound Name[(4R,5R,6R,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2S)-2-methyl-3-oxopentanoate
PubChem CID162914431
Molecular FormulaC22H36O7
Molecular Weight412.52 g/mol
Exact Mass412.25
IUPAC Name[(4R,5R,6R,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2S)-2-methyl-3-oxopentanoate
SMILESCCC(=O)[C@H](C)C(=O)O[C@H]([C@@H](C)C(=O)CC)[C@@H](C)C(=O)[C@H](C)[C@H](CC)OC(C)=O
InChIInChI=1S/C22H36O7/c1-9-17(24)12(4)21(29-22(27)13(5)18(25)10-2)15(7)20(26)14(6)19(11-3)28-16(8)23/h12-15,19,21H,9-11H2,1-8H3/t12-,13-,14+,15-,19-,21+/m0/s1
InChIKeyBXPUQZCMXTUGDK-YIWZFPOSSA-N
XLogP3.31
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6R,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2S)-2-methyl-3-oxopentanoate?
The IUPAC name of [(4R,5R,6R,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2S)-2-methyl-3-oxopentanoate (CID 162914431) is [(4R,5R,6R,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2S)-2-methyl-3-oxopentanoate.
What is the SMILES notation for [(4R,5R,6R,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2S)-2-methyl-3-oxopentanoate?
The canonical SMILES for [(4R,5R,6R,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2S)-2-methyl-3-oxopentanoate is CCC(=O)[C@H](C)C(=O)O[C@H]([C@@H](C)C(=O)CC)[C@@H](C)C(=O)[C@H](C)[C@H](CC)OC(C)=O.
What is the InChIKey of [(4R,5R,6R,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2S)-2-methyl-3-oxopentanoate?
The InChIKey is BXPUQZCMXTUGDK-YIWZFPOSSA-N. The full InChI is InChI=1S/C22H36O7/c1-9-17(24)12(4)21(29-22(27)13(5)18(25)10-2)15(7)20(26)14(6)19(11-3)28-16(8)23/h12-15,19,21H,9-11H2,1-8H3/t12-,13-,14+,15-,19-,21+/m0/s1.
What are the key properties of [(4R,5R,6R,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2S)-2-methyl-3-oxopentanoate?
[(4R,5R,6R,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2S)-2-methyl-3-oxopentanoate has a molecular weight of 412.52 g/mol, XLogP of 3.31, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,6R,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2S)-2-methyl-3-oxopentanoate is sourced from PubChem (CID 162914431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).