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

C9H12O4 — CID 134887742

IUPAC(1S,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCOC1(OC)C(=O)C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H12O4/c1-11-9(12-2)7(10)5-6-3-4-8(9)13-6/h3-4,6,8H,5H2,1-2H3/t6-,8+/m1/s1
InChIKeyRKVQIABFNAOFPK-SVRRBLITSA-N
MW184.19 g/mol
LogP0.27
Rot. Bonds2

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

(1S,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 134887742) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (1S,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID134887742
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(1S,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCOC1(OC)C(=O)C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H12O4/c1-11-9(12-2)7(10)5-6-3-4-8(9)13-6/h3-4,6,8H,5H2,1-2H3/t6-,8+/m1/s1
InChIKeyRKVQIABFNAOFPK-SVRRBLITSA-N
XLogP0.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aS)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 130765230
(1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887700
(1S,5S)-4,4-dimethoxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134897845
2-Methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 15479694
Fghfqaionfdxij-dtlfhodzsa-
CID 21575728
Fghfqaionfdxij-mhsyxaovsa-
CID 21575729
Ixdyywwpvlgtiy-xhnckoqmsa-
CID 21575730
2-Methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 14169621
(1'R,5'R)-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 59445925
(1'S,5'R)-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 70665833
5'-Methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 72301422
Spiro[1,3-dioxolane-2,2'-8-oxabicyclo[3.2.1]oct-6-ene]-3'-one
CID 153710638

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 134887742) is (1S,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one is COC1(OC)C(=O)C[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is RKVQIABFNAOFPK-SVRRBLITSA-N. The full InChI is InChI=1S/C9H12O4/c1-11-9(12-2)7(10)5-6-3-4-8(9)13-6/h3-4,6,8H,5H2,1-2H3/t6-,8+/m1/s1.
What are the key properties of (1S,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 184.19 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 134887742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).