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

C13H20O4 — CID 162949097

IUPAC(1R,5R,8S)-8-hydroxy-8-[(E,3S)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
SMILESC[C@H](O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2
InChIInChI=1S/C13H20O4/c1-9(14)4-5-13(16)11(2)6-10(15)7-12(13,3)17-8-11/h4-5,9,14,16H,6-8H2,1-3H3/b5-4+/t9-,11+,12+,13-/m0/s1
InChIKeyKENVUEOHDFOVNA-UFQMABFXSA-N
MW240.30 g/mol
LogP0.81
Rot. Bonds2

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

(1R,5R,8S)-8-hydroxy-8-[(E,3S)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one (PubChem CID 162949097) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (1R,5R,8S)-8-hydroxy-8-[(E,3S)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,5R,8S)-8-hydroxy-8-[(E,3S)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
PubChem CID162949097
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(1R,5R,8S)-8-hydroxy-8-[(E,3S)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
SMILESC[C@H](O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2
InChIInChI=1S/C13H20O4/c1-9(14)4-5-13(16)11(2)6-10(15)7-12(13,3)17-8-11/h4-5,9,14,16H,6-8H2,1-3H3/b5-4+/t9-,11+,12+,13-/m0/s1
InChIKeyKENVUEOHDFOVNA-UFQMABFXSA-N
XLogP0.81
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,5R,8S)-8-hydroxy-8-[(E,3S)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,5R,8S)-8-hydroxy-8-[(E,3S)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one (CID 162949097) is (1R,5R,8S)-8-hydroxy-8-[(E,3S)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,5R,8S)-8-hydroxy-8-[(E,3S)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,5R,8S)-8-hydroxy-8-[(E,3S)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one is C[C@H](O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2.
What is the InChIKey of (1R,5R,8S)-8-hydroxy-8-[(E,3S)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is KENVUEOHDFOVNA-UFQMABFXSA-N. The full InChI is InChI=1S/C13H20O4/c1-9(14)4-5-13(16)11(2)6-10(15)7-12(13,3)17-8-11/h4-5,9,14,16H,6-8H2,1-3H3/b5-4+/t9-,11+,12+,13-/m0/s1.
What are the key properties of (1R,5R,8S)-8-hydroxy-8-[(E,3S)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one?
(1R,5R,8S)-8-hydroxy-8-[(E,3S)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 240.30 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8S)-8-hydroxy-8-[(E,3S)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 162949097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).