(1S,5R,7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one

C9H10O3 — CID 11217441

IUPAC(1S,5R,7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one
SMILESCO/C=C1\C[C@@H]2C=CC(=O)[C@H]1O2
InChIInChI=1S/C9H10O3/c1-11-5-6-4-7-2-3-8(10)9(6)12-7/h2-3,5,7,9H,4H2,1H3/b6-5+/t7-,9-/m0/s1
InChIKeyNIVQULAZSPAUGW-PCAUVNBSSA-N
MW166.18 g/mol
LogP0.81
Rot. Bonds1

About (1S,5R,7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one

(1S,5R,7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 11217441) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (1S,5R,7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5R,7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one
PubChem CID11217441
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(1S,5R,7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one
SMILESCO/C=C1\C[C@@H]2C=CC(=O)[C@H]1O2
InChIInChI=1S/C9H10O3/c1-11-5-6-4-7-2-3-8(10)9(6)12-7/h2-3,5,7,9H,4H2,1H3/b6-5+/t7-,9-/m0/s1
InChIKeyNIVQULAZSPAUGW-PCAUVNBSSA-N
XLogP0.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.81
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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Related Compounds

8-Oxabicyclo[3.2.1]oct-3-en-2-one
CID 57469482
3-methyl-2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one
CID 11240994
(1R,5R,6R)-6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 13031646
6-Ethoxy-1-methyl-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 13031647
(1S,5R)-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 53391482
3-methyl-2-[(E,2R)-pent-3-en-2-yl]oxycyclopent-2-en-1-one
CID 101049557
(7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 102250742
(1S,5S,6S)-6-methyl-6-prop-1-en-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 130930473
2-[(1R)-1-(cyclopenten-1-yl)ethoxy]cyclohex-2-en-1-one
CID 134840234
2-methyl-3,4-dihydro-2H-chromene-5,8-dione
CID 89107157
1-(8-Oxabicyclo[3.2.1]octa-2,6-dien-3-yl)propan-2-one
CID 91375958
1,5a-Dihydrodibenzofuran-2,8-dione
CID 118643169

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5R,7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one (CID 11217441) is (1S,5R,7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5R,7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5R,7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one is CO/C=C1\C[C@@H]2C=CC(=O)[C@H]1O2.
What is the InChIKey of (1S,5R,7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is NIVQULAZSPAUGW-PCAUVNBSSA-N. The full InChI is InChI=1S/C9H10O3/c1-11-5-6-4-7-2-3-8(10)9(6)12-7/h2-3,5,7,9H,4H2,1H3/b6-5+/t7-,9-/m0/s1.
What are the key properties of (1S,5R,7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one?
(1S,5R,7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 166.18 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 11217441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).