(3S,5S,7R)-7-ethyl-5-[(1E,3E)-3-methyl-5-[(2S,3S,5R,6R)-3,5,6-trimethyloxan-2-yl]penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane

C22H36O3 — CID 90136807

IUPAC(3S,5S,7R)-7-ethyl-5-[(1E,3E)-3-methyl-5-[(2S,3S,5R,6R)-3,5,6-trimethyloxan-2-yl]penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane
SMILESCC[C@@H]1C[C@@]2(CO2)C[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](C)C[C@@H]2C)O1
InChIInChI=1S/C22H36O3/c1-6-19-12-22(14-23-22)13-20(25-19)9-7-15(2)8-10-21-17(4)11-16(3)18(5)24-21/h7-9,16-21H,6,10-14H2,1-5H3/b9-7+,15-8+/t16-,17+,18-,19-,20-,21+,22+/m1/s1
InChIKeyZEQWLDFOMKYMCB-RFVVESMOSA-N
MW348.53 g/mol
LogP5.06
Rot. Bonds5

About (3S,5S,7R)-7-ethyl-5-[(1E,3E)-3-methyl-5-[(2S,3S,5R,6R)-3,5,6-trimethyloxan-2-yl]penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane

(3S,5S,7R)-7-ethyl-5-[(1E,3E)-3-methyl-5-[(2S,3S,5R,6R)-3,5,6-trimethyloxan-2-yl]penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane (PubChem CID 90136807) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (3S,5S,7R)-7-ethyl-5-[(1E,3E)-3-methyl-5-[(2S,3S,5R,6R)-3,5,6-trimethyloxan-2-yl]penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane.

Molecular Properties

Compound Name(3S,5S,7R)-7-ethyl-5-[(1E,3E)-3-methyl-5-[(2S,3S,5R,6R)-3,5,6-trimethyloxan-2-yl]penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane
PubChem CID90136807
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(3S,5S,7R)-7-ethyl-5-[(1E,3E)-3-methyl-5-[(2S,3S,5R,6R)-3,5,6-trimethyloxan-2-yl]penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane
SMILESCC[C@@H]1C[C@@]2(CO2)C[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](C)C[C@@H]2C)O1
InChIInChI=1S/C22H36O3/c1-6-19-12-22(14-23-22)13-20(25-19)9-7-15(2)8-10-21-17(4)11-16(3)18(5)24-21/h7-9,16-21H,6,10-14H2,1-5H3/b9-7+,15-8+/t16-,17+,18-,19-,20-,21+,22+/m1/s1
InChIKeyZEQWLDFOMKYMCB-RFVVESMOSA-N
XLogP5.06
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,5S,7R)-7-ethyl-5-[(1E,3E)-3-methyl-5-[(2S,3S,5R,6R)-3,5,6-trimethyloxan-2-yl]penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,7R)-7-ethyl-5-[(1E,3E)-3-methyl-5-[(2S,3S,5R,6R)-3,5,6-trimethyloxan-2-yl]penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane?
The IUPAC name of (3S,5S,7R)-7-ethyl-5-[(1E,3E)-3-methyl-5-[(2S,3S,5R,6R)-3,5,6-trimethyloxan-2-yl]penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane (CID 90136807) is (3S,5S,7R)-7-ethyl-5-[(1E,3E)-3-methyl-5-[(2S,3S,5R,6R)-3,5,6-trimethyloxan-2-yl]penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane.
What is the SMILES notation for (3S,5S,7R)-7-ethyl-5-[(1E,3E)-3-methyl-5-[(2S,3S,5R,6R)-3,5,6-trimethyloxan-2-yl]penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane?
The canonical SMILES for (3S,5S,7R)-7-ethyl-5-[(1E,3E)-3-methyl-5-[(2S,3S,5R,6R)-3,5,6-trimethyloxan-2-yl]penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane is CC[C@@H]1C[C@@]2(CO2)C[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](C)C[C@@H]2C)O1.
What is the InChIKey of (3S,5S,7R)-7-ethyl-5-[(1E,3E)-3-methyl-5-[(2S,3S,5R,6R)-3,5,6-trimethyloxan-2-yl]penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane?
The InChIKey is ZEQWLDFOMKYMCB-RFVVESMOSA-N. The full InChI is InChI=1S/C22H36O3/c1-6-19-12-22(14-23-22)13-20(25-19)9-7-15(2)8-10-21-17(4)11-16(3)18(5)24-21/h7-9,16-21H,6,10-14H2,1-5H3/b9-7+,15-8+/t16-,17+,18-,19-,20-,21+,22+/m1/s1.
What are the key properties of (3S,5S,7R)-7-ethyl-5-[(1E,3E)-3-methyl-5-[(2S,3S,5R,6R)-3,5,6-trimethyloxan-2-yl]penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane?
(3S,5S,7R)-7-ethyl-5-[(1E,3E)-3-methyl-5-[(2S,3S,5R,6R)-3,5,6-trimethyloxan-2-yl]penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane has a molecular weight of 348.53 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,7R)-7-ethyl-5-[(1E,3E)-3-methyl-5-[(2S,3S,5R,6R)-3,5,6-trimethyloxan-2-yl]penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane is sourced from PubChem (CID 90136807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).