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

C22H36O8 — CID 163048924

IUPAC[(2S,3R,4S,5R)-4,5-dihydroxy-2-[2-[(1R,4R)-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]2OC[C@@H](O)[C@H](O)[C@H]2OC(C)=O)CC1=O
InChIInChI=1S/C22H36O8/c1-13(23)7-6-9-22(5)10-8-15(11-17(22)26)21(3,4)30-20-19(29-14(2)24)18(27)16(25)12-28-20/h15-16,18-20,25,27H,6-12H2,1-5H3/t15-,16-,18+,19-,20+,22-/m1/s1
InChIKeyPSZRHBIWRDBKCP-JCDBWPDUSA-N
MW428.52 g/mol
LogP1.93
Rot. Bonds8

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

[(2S,3R,4S,5R)-4,5-dihydroxy-2-[2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate (PubChem CID 163048924) has the molecular formula C22H36O8 and a molecular weight of 428.52 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-4,5-dihydroxy-2-[2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-4,5-dihydroxy-2-[2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate
PubChem CID163048924
Molecular FormulaC22H36O8
Molecular Weight428.52 g/mol
Exact Mass428.24
IUPAC Name[(2S,3R,4S,5R)-4,5-dihydroxy-2-[2-[(1R,4R)-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]2OC[C@@H](O)[C@H](O)[C@H]2OC(C)=O)CC1=O
InChIInChI=1S/C22H36O8/c1-13(23)7-6-9-22(5)10-8-15(11-17(22)26)21(3,4)30-20-19(29-14(2)24)18(27)16(25)12-28-20/h15-16,18-20,25,27H,6-12H2,1-5H3/t15-,16-,18+,19-,20+,22-/m1/s1
InChIKeyPSZRHBIWRDBKCP-JCDBWPDUSA-N
XLogP1.93
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-4,5-dihydroxy-2-[2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R)-4,5-dihydroxy-2-[2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate (CID 163048924) is [(2S,3R,4S,5R)-4,5-dihydroxy-2-[2-[(1R,4R)-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)-4,5-dihydroxy-2-[2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R)-4,5-dihydroxy-2-[2-[(1R,4R)-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]2OC[C@@H](O)[C@H](O)[C@H]2OC(C)=O)CC1=O.
What is the InChIKey of [(2S,3R,4S,5R)-4,5-dihydroxy-2-[2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate?
The InChIKey is PSZRHBIWRDBKCP-JCDBWPDUSA-N. The full InChI is InChI=1S/C22H36O8/c1-13(23)7-6-9-22(5)10-8-15(11-17(22)26)21(3,4)30-20-19(29-14(2)24)18(27)16(25)12-28-20/h15-16,18-20,25,27H,6-12H2,1-5H3/t15-,16-,18+,19-,20+,22-/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-4,5-dihydroxy-2-[2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate?
[(2S,3R,4S,5R)-4,5-dihydroxy-2-[2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate has a molecular weight of 428.52 g/mol, XLogP of 1.93, 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)-4,5-dihydroxy-2-[2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]propan-2-yloxy]oxan-3-yl] acetate is sourced from PubChem (CID 163048924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).