(1S)-6,6-dimethoxy-2-oxabicyclo[3.3.1]non-7-en-3-one

C10H14O4 — CID 145030203

IUPAC(1S)-6,6-dimethoxy-2-oxabicyclo[3.3.1]non-7-en-3-one
SMILESCOC1(OC)C=C[C@@H]2CC1CC(=O)O2
InChIInChI=1S/C10H14O4/c1-12-10(13-2)4-3-8-5-7(10)6-9(11)14-8/h3-4,7-8H,5-6H2,1-2H3/t7?,8-/m1/s1
InChIKeyZRCLQAKSMZCPOF-BRFYHDHCSA-N
MW198.22 g/mol
LogP0.87
Rot. Bonds2

About (1S)-6,6-dimethoxy-2-oxabicyclo[3.3.1]non-7-en-3-one

(1S)-6,6-dimethoxy-2-oxabicyclo[3.3.1]non-7-en-3-one (PubChem CID 145030203) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1S)-6,6-dimethoxy-2-oxabicyclo[3.3.1]non-7-en-3-one.

Molecular Properties

Compound Name(1S)-6,6-dimethoxy-2-oxabicyclo[3.3.1]non-7-en-3-one
PubChem CID145030203
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1S)-6,6-dimethoxy-2-oxabicyclo[3.3.1]non-7-en-3-one
SMILESCOC1(OC)C=C[C@@H]2CC1CC(=O)O2
InChIInChI=1S/C10H14O4/c1-12-10(13-2)4-3-8-5-7(10)6-9(11)14-8/h3-4,7-8H,5-6H2,1-2H3/t7?,8-/m1/s1
InChIKeyZRCLQAKSMZCPOF-BRFYHDHCSA-N
XLogP0.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.87
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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Frequently Asked Questions

What is the IUPAC name of (1S)-6,6-dimethoxy-2-oxabicyclo[3.3.1]non-7-en-3-one?
The IUPAC name of (1S)-6,6-dimethoxy-2-oxabicyclo[3.3.1]non-7-en-3-one (CID 145030203) is (1S)-6,6-dimethoxy-2-oxabicyclo[3.3.1]non-7-en-3-one.
What is the SMILES notation for (1S)-6,6-dimethoxy-2-oxabicyclo[3.3.1]non-7-en-3-one?
The canonical SMILES for (1S)-6,6-dimethoxy-2-oxabicyclo[3.3.1]non-7-en-3-one is COC1(OC)C=C[C@@H]2CC1CC(=O)O2.
What is the InChIKey of (1S)-6,6-dimethoxy-2-oxabicyclo[3.3.1]non-7-en-3-one?
The InChIKey is ZRCLQAKSMZCPOF-BRFYHDHCSA-N. The full InChI is InChI=1S/C10H14O4/c1-12-10(13-2)4-3-8-5-7(10)6-9(11)14-8/h3-4,7-8H,5-6H2,1-2H3/t7?,8-/m1/s1.
What are the key properties of (1S)-6,6-dimethoxy-2-oxabicyclo[3.3.1]non-7-en-3-one?
(1S)-6,6-dimethoxy-2-oxabicyclo[3.3.1]non-7-en-3-one has a molecular weight of 198.22 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6,6-dimethoxy-2-oxabicyclo[3.3.1]non-7-en-3-one is sourced from PubChem (CID 145030203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).