(1R,5R,8R)-8-[(E)-2-methoxyethenyl]-2-oxabicyclo[3.2.1]octan-3-one

C10H14O3 — CID 134898119

IUPAC(1R,5R,8R)-8-[(E)-2-methoxyethenyl]-2-oxabicyclo[3.2.1]octan-3-one
SMILESCO/C=C/[C@H]1[C@@H]2CC[C@H]1OC(=O)C2
InChIInChI=1S/C10H14O3/c1-12-5-4-8-7-2-3-9(8)13-10(11)6-7/h4-5,7-9H,2-3,6H2,1H3/b5-4+/t7-,8+,9-/m1/s1
InChIKeyPNLVZNAEJLDORW-UNISNWAASA-N
MW182.22 g/mol
LogP1.49
Rot. Bonds2

About (1R,5R,8R)-8-[(E)-2-methoxyethenyl]-2-oxabicyclo[3.2.1]octan-3-one

(1R,5R,8R)-8-[(E)-2-methoxyethenyl]-2-oxabicyclo[3.2.1]octan-3-one (PubChem CID 134898119) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1R,5R,8R)-8-[(E)-2-methoxyethenyl]-2-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,5R,8R)-8-[(E)-2-methoxyethenyl]-2-oxabicyclo[3.2.1]octan-3-one
PubChem CID134898119
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1R,5R,8R)-8-[(E)-2-methoxyethenyl]-2-oxabicyclo[3.2.1]octan-3-one
SMILESCO/C=C/[C@H]1[C@@H]2CC[C@H]1OC(=O)C2
InChIInChI=1S/C10H14O3/c1-12-5-4-8-7-2-3-9(8)13-10(11)6-7/h4-5,7-9H,2-3,6H2,1H3/b5-4+/t7-,8+,9-/m1/s1
InChIKeyPNLVZNAEJLDORW-UNISNWAASA-N
XLogP1.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,8R)-8-[(E)-2-methoxyethenyl]-2-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,5R,8R)-8-[(E)-2-methoxyethenyl]-2-oxabicyclo[3.2.1]octan-3-one (CID 134898119) is (1R,5R,8R)-8-[(E)-2-methoxyethenyl]-2-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,5R,8R)-8-[(E)-2-methoxyethenyl]-2-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,5R,8R)-8-[(E)-2-methoxyethenyl]-2-oxabicyclo[3.2.1]octan-3-one is CO/C=C/[C@H]1[C@@H]2CC[C@H]1OC(=O)C2.
What is the InChIKey of (1R,5R,8R)-8-[(E)-2-methoxyethenyl]-2-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is PNLVZNAEJLDORW-UNISNWAASA-N. The full InChI is InChI=1S/C10H14O3/c1-12-5-4-8-7-2-3-9(8)13-10(11)6-7/h4-5,7-9H,2-3,6H2,1H3/b5-4+/t7-,8+,9-/m1/s1.
What are the key properties of (1R,5R,8R)-8-[(E)-2-methoxyethenyl]-2-oxabicyclo[3.2.1]octan-3-one?
(1R,5R,8R)-8-[(E)-2-methoxyethenyl]-2-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 182.22 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8R)-8-[(E)-2-methoxyethenyl]-2-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 134898119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).