[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[2-[(1R,4S)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate

C23H38O8 — CID 102330029

IUPAC[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[2-[(1R,4S)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate
SMILESCC(=O)CCC[C@@]1(C)CC[C@@H](C(C)(C)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2OC(C)=O)CC1=O
InChIInChI=1S/C23H38O8/c1-13(24)8-7-10-23(6)11-9-16(12-17(23)26)22(4,5)31-21-20(30-15(3)25)19(28)18(27)14(2)29-21/h14,16,18-21,27-28H,7-12H2,1-6H3/t14-,16-,18+,19+,20-,21+,23+/m1/s1
InChIKeySOAOBNOFEDCAOU-WGQQLVQJSA-N
MW442.55 g/mol
LogP2.31
Rot. Bonds8

About [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[2-[(1R,4S)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate

[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[2-[(1R,4S)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate (PubChem CID 102330029) has the molecular formula C23H38O8 and a molecular weight of 442.55 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[2-[(1R,4S)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[2-[(1R,4S)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate
PubChem CID102330029
Molecular FormulaC23H38O8
Molecular Weight442.55 g/mol
Exact Mass442.26
IUPAC Name[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[2-[(1R,4S)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate
SMILESCC(=O)CCC[C@@]1(C)CC[C@@H](C(C)(C)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2OC(C)=O)CC1=O
InChIInChI=1S/C23H38O8/c1-13(24)8-7-10-23(6)11-9-16(12-17(23)26)22(4,5)31-21-20(30-15(3)25)19(28)18(27)14(2)29-21/h14,16,18-21,27-28H,7-12H2,1-6H3/t14-,16-,18+,19+,20-,21+,23+/m1/s1
InChIKeySOAOBNOFEDCAOU-WGQQLVQJSA-N
XLogP2.31
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[2-[(1R,4S)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[2-[(1R,4S)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[2-[(1R,4S)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate (CID 102330029) is [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[2-[(1R,4S)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[2-[(1R,4S)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[2-[(1R,4S)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate is CC(=O)CCC[C@@]1(C)CC[C@@H](C(C)(C)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2OC(C)=O)CC1=O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[2-[(1R,4S)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate?
The InChIKey is SOAOBNOFEDCAOU-WGQQLVQJSA-N. The full InChI is InChI=1S/C23H38O8/c1-13(24)8-7-10-23(6)11-9-16(12-17(23)26)22(4,5)31-21-20(30-15(3)25)19(28)18(27)14(2)29-21/h14,16,18-21,27-28H,7-12H2,1-6H3/t14-,16-,18+,19+,20-,21+,23+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[2-[(1R,4S)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate?
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[2-[(1R,4S)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate has a molecular weight of 442.55 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[2-[(1R,4S)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate is sourced from PubChem (CID 102330029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).