(6Z,9R,10R)-9-(3-oxodecyl)-10-propan-2-yloxy-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one

C25H42O4 — CID 122493470

IUPAC(6Z,9R,10R)-9-(3-oxodecyl)-10-propan-2-yloxy-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one
SMILESCCCCCCCC(=O)CC[C@@H]1C2C/C=C\CCCC(=O)OC2C[C@H]1OC(C)C
InChIInChI=1S/C25H42O4/c1-4-5-6-7-10-13-20(26)16-17-22-21-14-11-8-9-12-15-25(27)29-24(21)18-23(22)28-19(2)3/h8,11,19,21-24H,4-7,9-10,12-18H2,1-3H3/b11-8-/t21?,22-,23-,24?/m1/s1
InChIKeyYYOMDDMATWQZHL-SIPLUIEGSA-N
MW406.61 g/mol
LogP6.17
Rot. Bonds11

About (6Z,9R,10R)-9-(3-oxodecyl)-10-propan-2-yloxy-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one

(6Z,9R,10R)-9-(3-oxodecyl)-10-propan-2-yloxy-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one (PubChem CID 122493470) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is (6Z,9R,10R)-9-(3-oxodecyl)-10-propan-2-yloxy-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one.

Molecular Properties

Compound Name(6Z,9R,10R)-9-(3-oxodecyl)-10-propan-2-yloxy-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one
PubChem CID122493470
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name(6Z,9R,10R)-9-(3-oxodecyl)-10-propan-2-yloxy-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one
SMILESCCCCCCCC(=O)CC[C@@H]1C2C/C=C\CCCC(=O)OC2C[C@H]1OC(C)C
InChIInChI=1S/C25H42O4/c1-4-5-6-7-10-13-20(26)16-17-22-21-14-11-8-9-12-15-25(27)29-24(21)18-23(22)28-19(2)3/h8,11,19,21-24H,4-7,9-10,12-18H2,1-3H3/b11-8-/t21?,22-,23-,24?/m1/s1
InChIKeyYYOMDDMATWQZHL-SIPLUIEGSA-N
XLogP6.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6Z,9R,10R)-9-(3-oxodecyl)-10-propan-2-yloxy-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z,9R,10R)-9-(3-oxodecyl)-10-propan-2-yloxy-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one?
The IUPAC name of (6Z,9R,10R)-9-(3-oxodecyl)-10-propan-2-yloxy-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one (CID 122493470) is (6Z,9R,10R)-9-(3-oxodecyl)-10-propan-2-yloxy-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one.
What is the SMILES notation for (6Z,9R,10R)-9-(3-oxodecyl)-10-propan-2-yloxy-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one?
The canonical SMILES for (6Z,9R,10R)-9-(3-oxodecyl)-10-propan-2-yloxy-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one is CCCCCCCC(=O)CC[C@@H]1C2C/C=C\CCCC(=O)OC2C[C@H]1OC(C)C.
What is the InChIKey of (6Z,9R,10R)-9-(3-oxodecyl)-10-propan-2-yloxy-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one?
The InChIKey is YYOMDDMATWQZHL-SIPLUIEGSA-N. The full InChI is InChI=1S/C25H42O4/c1-4-5-6-7-10-13-20(26)16-17-22-21-14-11-8-9-12-15-25(27)29-24(21)18-23(22)28-19(2)3/h8,11,19,21-24H,4-7,9-10,12-18H2,1-3H3/b11-8-/t21?,22-,23-,24?/m1/s1.
What are the key properties of (6Z,9R,10R)-9-(3-oxodecyl)-10-propan-2-yloxy-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one?
(6Z,9R,10R)-9-(3-oxodecyl)-10-propan-2-yloxy-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one has a molecular weight of 406.61 g/mol, XLogP of 6.17, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9R,10R)-9-(3-oxodecyl)-10-propan-2-yloxy-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one is sourced from PubChem (CID 122493470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).