(1R,5S)-8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one

C13H20O3 — CID 132532241

IUPAC(1R,5S)-8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
SMILESCC(O)/C=C/C1[C@]2(C)CO[C@@]1(C)CC(=O)C2
InChIInChI=1S/C13H20O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h4-5,9,11,14H,6-8H2,1-3H3/b5-4+/t9?,11?,12-,13-/m0/s1
InChIKeyOSLIAKPCKSPDOS-QUYXSLNJSA-N
MW224.30 g/mol
LogP1.70
Rot. Bonds2

About (1R,5S)-8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one

(1R,5S)-8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one (PubChem CID 132532241) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (1R,5S)-8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,5S)-8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
PubChem CID132532241
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(1R,5S)-8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
SMILESCC(O)/C=C/C1[C@]2(C)CO[C@@]1(C)CC(=O)C2
InChIInChI=1S/C13H20O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h4-5,9,11,14H,6-8H2,1-3H3/b5-4+/t9?,11?,12-,13-/m0/s1
InChIKeyOSLIAKPCKSPDOS-QUYXSLNJSA-N
XLogP1.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,5S)-8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one (CID 132532241) is (1R,5S)-8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,5S)-8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,5S)-8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one is CC(O)/C=C/C1[C@]2(C)CO[C@@]1(C)CC(=O)C2.
What is the InChIKey of (1R,5S)-8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is OSLIAKPCKSPDOS-QUYXSLNJSA-N. The full InChI is InChI=1S/C13H20O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h4-5,9,11,14H,6-8H2,1-3H3/b5-4+/t9?,11?,12-,13-/m0/s1.
What are the key properties of (1R,5S)-8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one?
(1R,5S)-8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 224.30 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 132532241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).