(1R,3S,7S,8Z,10S)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one

C12H18O4 — CID 52920548

IUPAC(1R,3S,7S,8Z,10S)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
SMILESCCC[C@H]1C[C@H]2O[C@H]2/C=C\[C@@H](O)CC(=O)O1
InChIInChI=1S/C12H18O4/c1-2-3-9-7-11-10(16-11)5-4-8(13)6-12(14)15-9/h4-5,8-11,13H,2-3,6-7H2,1H3/b5-4-/t8-,9+,10+,11-/m1/s1
InChIKeyVHLQBMDWATUSGI-ZUPRRRNMSA-N
MW226.27 g/mol
LogP1.18
Rot. Bonds2

About (1R,3S,7S,8Z,10S)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one

(1R,3S,7S,8Z,10S)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one (PubChem CID 52920548) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1R,3S,7S,8Z,10S)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one.

Molecular Properties

Compound Name(1R,3S,7S,8Z,10S)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
PubChem CID52920548
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(1R,3S,7S,8Z,10S)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
SMILESCCC[C@H]1C[C@H]2O[C@H]2/C=C\[C@@H](O)CC(=O)O1
InChIInChI=1S/C12H18O4/c1-2-3-9-7-11-10(16-11)5-4-8(13)6-12(14)15-9/h4-5,8-11,13H,2-3,6-7H2,1H3/b5-4-/t8-,9+,10+,11-/m1/s1
InChIKeyVHLQBMDWATUSGI-ZUPRRRNMSA-N
XLogP1.18
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,8Z,10S)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one?
The IUPAC name of (1R,3S,7S,8Z,10S)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one (CID 52920548) is (1R,3S,7S,8Z,10S)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one.
What is the SMILES notation for (1R,3S,7S,8Z,10S)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one?
The canonical SMILES for (1R,3S,7S,8Z,10S)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one is CCC[C@H]1C[C@H]2O[C@H]2/C=C\[C@@H](O)CC(=O)O1.
What is the InChIKey of (1R,3S,7S,8Z,10S)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one?
The InChIKey is VHLQBMDWATUSGI-ZUPRRRNMSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-3-9-7-11-10(16-11)5-4-8(13)6-12(14)15-9/h4-5,8-11,13H,2-3,6-7H2,1H3/b5-4-/t8-,9+,10+,11-/m1/s1.
What are the key properties of (1R,3S,7S,8Z,10S)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one?
(1R,3S,7S,8Z,10S)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one has a molecular weight of 226.27 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,8Z,10S)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one is sourced from PubChem (CID 52920548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).