[(1S,2S,3S,4R)-3-[(1E,3E)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methylpenta-1,3-dienyl]-2,3,4-trimethyl-5-oxocyclohexyl] acetate

C25H32O6 — CID 10526557

IUPAC[(1S,2S,3S,4R)-3-[(1E,3E)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methylpenta-1,3-dienyl]-2,3,4-trimethyl-5-oxocyclohexyl] acetate
SMILESCC(=O)O[C@H]1CC(=O)[C@H](C)[C@@](C)(/C=C/C(C)=C/Cc2c(O)cc(C)c(C=O)c2O)[C@@H]1C
InChIInChI=1S/C25H32O6/c1-14(7-8-19-22(29)11-15(2)20(13-26)24(19)30)9-10-25(6)16(3)21(28)12-23(17(25)4)31-18(5)27/h7,9-11,13,16-17,23,29-30H,8,12H2,1-6H3/b10-9+,14-7+/t16-,17+,23-,25+/m0/s1
InChIKeyVSWRRSKSGIQJKK-CADSEURFSA-N
MW428.53 g/mol
LogP4.45
Rot. Bonds6

About [(1S,2S,3S,4R)-3-[(1E,3E)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methylpenta-1,3-dienyl]-2,3,4-trimethyl-5-oxocyclohexyl] acetate

[(1S,2S,3S,4R)-3-[(1E,3E)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methylpenta-1,3-dienyl]-2,3,4-trimethyl-5-oxocyclohexyl] acetate (PubChem CID 10526557) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is [(1S,2S,3S,4R)-3-[(1E,3E)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methylpenta-1,3-dienyl]-2,3,4-trimethyl-5-oxocyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,4R)-3-[(1E,3E)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methylpenta-1,3-dienyl]-2,3,4-trimethyl-5-oxocyclohexyl] acetate
PubChem CID10526557
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name[(1S,2S,3S,4R)-3-[(1E,3E)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methylpenta-1,3-dienyl]-2,3,4-trimethyl-5-oxocyclohexyl] acetate
SMILESCC(=O)O[C@H]1CC(=O)[C@H](C)[C@@](C)(/C=C/C(C)=C/Cc2c(O)cc(C)c(C=O)c2O)[C@@H]1C
InChIInChI=1S/C25H32O6/c1-14(7-8-19-22(29)11-15(2)20(13-26)24(19)30)9-10-25(6)16(3)21(28)12-23(17(25)4)31-18(5)27/h7,9-11,13,16-17,23,29-30H,8,12H2,1-6H3/b10-9+,14-7+/t16-,17+,23-,25+/m0/s1
InChIKeyVSWRRSKSGIQJKK-CADSEURFSA-N
XLogP4.45
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1S,2S,3S,4R)-3-[(1E,3E)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methylpenta-1,3-dienyl]-2,3,4-trimethyl-5-oxocyclohexyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R)-3-[(1E,3E)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methylpenta-1,3-dienyl]-2,3,4-trimethyl-5-oxocyclohexyl] acetate?
The IUPAC name of [(1S,2S,3S,4R)-3-[(1E,3E)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methylpenta-1,3-dienyl]-2,3,4-trimethyl-5-oxocyclohexyl] acetate (CID 10526557) is [(1S,2S,3S,4R)-3-[(1E,3E)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methylpenta-1,3-dienyl]-2,3,4-trimethyl-5-oxocyclohexyl] acetate.
What is the SMILES notation for [(1S,2S,3S,4R)-3-[(1E,3E)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methylpenta-1,3-dienyl]-2,3,4-trimethyl-5-oxocyclohexyl] acetate?
The canonical SMILES for [(1S,2S,3S,4R)-3-[(1E,3E)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methylpenta-1,3-dienyl]-2,3,4-trimethyl-5-oxocyclohexyl] acetate is CC(=O)O[C@H]1CC(=O)[C@H](C)[C@@](C)(/C=C/C(C)=C/Cc2c(O)cc(C)c(C=O)c2O)[C@@H]1C.
What is the InChIKey of [(1S,2S,3S,4R)-3-[(1E,3E)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methylpenta-1,3-dienyl]-2,3,4-trimethyl-5-oxocyclohexyl] acetate?
The InChIKey is VSWRRSKSGIQJKK-CADSEURFSA-N. The full InChI is InChI=1S/C25H32O6/c1-14(7-8-19-22(29)11-15(2)20(13-26)24(19)30)9-10-25(6)16(3)21(28)12-23(17(25)4)31-18(5)27/h7,9-11,13,16-17,23,29-30H,8,12H2,1-6H3/b10-9+,14-7+/t16-,17+,23-,25+/m0/s1.
What are the key properties of [(1S,2S,3S,4R)-3-[(1E,3E)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methylpenta-1,3-dienyl]-2,3,4-trimethyl-5-oxocyclohexyl] acetate?
[(1S,2S,3S,4R)-3-[(1E,3E)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methylpenta-1,3-dienyl]-2,3,4-trimethyl-5-oxocyclohexyl] acetate has a molecular weight of 428.53 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R)-3-[(1E,3E)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methylpenta-1,3-dienyl]-2,3,4-trimethyl-5-oxocyclohexyl] acetate is sourced from PubChem (CID 10526557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).