(1R,5S,8S)-8-(methoxymethyl)-2-oxabicyclo[3.2.1]oct-6-en-3-one

C9H12O3 — CID 134892580

IUPAC(1R,5S,8S)-8-(methoxymethyl)-2-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCOC[C@@H]1[C@@H]2C=C[C@H]1OC(=O)C2
InChIInChI=1S/C9H12O3/c1-11-5-7-6-2-3-8(7)12-9(10)4-6/h2-3,6-8H,4-5H2,1H3/t6-,7-,8-/m1/s1
InChIKeyFUNSWGYHZGDIAA-BWZBUEFSSA-N
MW168.19 g/mol
LogP0.75
Rot. Bonds2

About (1R,5S,8S)-8-(methoxymethyl)-2-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,5S,8S)-8-(methoxymethyl)-2-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 134892580) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1R,5S,8S)-8-(methoxymethyl)-2-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,5S,8S)-8-(methoxymethyl)-2-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID134892580
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1R,5S,8S)-8-(methoxymethyl)-2-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCOC[C@@H]1[C@@H]2C=C[C@H]1OC(=O)C2
InChIInChI=1S/C9H12O3/c1-11-5-7-6-2-3-8(7)12-9(10)4-6/h2-3,6-8H,4-5H2,1H3/t6-,7-,8-/m1/s1
InChIKeyFUNSWGYHZGDIAA-BWZBUEFSSA-N
XLogP0.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one
CID 548667
[(3aS,5R,7aR)-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-5-yl] acetate
CID 101651427
[(3aS,5S,7aR)-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-5-yl] acetate
CID 101651428
Dimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate
CID 12846345
8-(Methoxymethyl)-2-oxabicyclo[3.2.1]oct-6-en-3-one
CID 53819198
dimethyl 2-[(1R,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate
CID 11207576
7,8-Dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 85312133
4,8-Dioxatricyclo[5.2.2.02,6]undec-10-en-9-one
CID 85365068
(6R)-6-[(E)-but-1-enyl]-3-methyloxan-2-one
CID 134870699
diethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate
CID 134963877
methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate
CID 135045397
7,8-Diethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 135080337

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S)-8-(methoxymethyl)-2-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,5S,8S)-8-(methoxymethyl)-2-oxabicyclo[3.2.1]oct-6-en-3-one (CID 134892580) is (1R,5S,8S)-8-(methoxymethyl)-2-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,5S,8S)-8-(methoxymethyl)-2-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,5S,8S)-8-(methoxymethyl)-2-oxabicyclo[3.2.1]oct-6-en-3-one is COC[C@@H]1[C@@H]2C=C[C@H]1OC(=O)C2.
What is the InChIKey of (1R,5S,8S)-8-(methoxymethyl)-2-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is FUNSWGYHZGDIAA-BWZBUEFSSA-N. The full InChI is InChI=1S/C9H12O3/c1-11-5-7-6-2-3-8(7)12-9(10)4-6/h2-3,6-8H,4-5H2,1H3/t6-,7-,8-/m1/s1.
What are the key properties of (1R,5S,8S)-8-(methoxymethyl)-2-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,5S,8S)-8-(methoxymethyl)-2-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 168.19 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8S)-8-(methoxymethyl)-2-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 134892580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).