(5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione

C10H12O4 — CID 70662679

IUPAC(5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione
SMILESCCOCC12C=C[C@H](O1)C(=O)CC2=O
InChIInChI=1S/C10H12O4/c1-2-13-6-10-4-3-8(14-10)7(11)5-9(10)12/h3-4,8H,2,5-6H2,1H3/t8-,10?/m0/s1
InChIKeyYTSYWOAJNPTNIO-PEHGTWAWSA-N
MW196.20 g/mol
LogP0.26
Rot. Bonds3

About (5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione

(5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione (PubChem CID 70662679) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione.

Molecular Properties

Compound Name(5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione
PubChem CID70662679
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione
SMILESCCOCC12C=C[C@H](O1)C(=O)CC2=O
InChIInChI=1S/C10H12O4/c1-2-13-6-10-4-3-8(14-10)7(11)5-9(10)12/h3-4,8H,2,5-6H2,1H3/t8-,10?/m0/s1
InChIKeyYTSYWOAJNPTNIO-PEHGTWAWSA-N
XLogP0.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione?
The IUPAC name of (5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione (CID 70662679) is (5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione.
What is the SMILES notation for (5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione?
The canonical SMILES for (5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione is CCOCC12C=C[C@H](O1)C(=O)CC2=O.
What is the InChIKey of (5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione?
The InChIKey is YTSYWOAJNPTNIO-PEHGTWAWSA-N. The full InChI is InChI=1S/C10H12O4/c1-2-13-6-10-4-3-8(14-10)7(11)5-9(10)12/h3-4,8H,2,5-6H2,1H3/t8-,10?/m0/s1.
What are the key properties of (5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione?
(5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione has a molecular weight of 196.20 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione is sourced from PubChem (CID 70662679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).