(1R,5S)-6-oxabicyclo[3.2.0]heptane-3,7-dione

C6H6O3 — CID 126970387

IUPAC(1R,5S)-6-oxabicyclo[3.2.0]heptane-3,7-dione
SMILESO=C1C[C@@H]2OC(=O)[C@@H]2C1
InChIInChI=1S/C6H6O3/c7-3-1-4-5(2-3)9-6(4)8/h4-5H,1-2H2/t4-,5+/m1/s1
InChIKeyATNLPEJPDWAHDG-UHNVWZDZSA-N
MW126.11 g/mol
LogP-0.11
Rot. Bonds

About (1R,5S)-6-oxabicyclo[3.2.0]heptane-3,7-dione

(1R,5S)-6-oxabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 126970387) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is (1R,5S)-6-oxabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,5S)-6-oxabicyclo[3.2.0]heptane-3,7-dione
PubChem CID126970387
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Name(1R,5S)-6-oxabicyclo[3.2.0]heptane-3,7-dione
SMILESO=C1C[C@@H]2OC(=O)[C@@H]2C1
InChIInChI=1S/C6H6O3/c7-3-1-4-5(2-3)9-6(4)8/h4-5H,1-2H2/t4-,5+/m1/s1
InChIKeyATNLPEJPDWAHDG-UHNVWZDZSA-N
XLogP-0.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-amino-6-oxabicyclo[3.2.1]octan-7-one
CID 72998660
(1R,12R)-13-oxabicyclo[10.2.0]tetradecan-14-one
CID 101342521
(1S,8S)-9-oxabicyclo[6.2.0]decan-10-one
CID 101405571
(1S,15R)-16-oxabicyclo[13.2.0]heptadecan-17-one
CID 28765601
4-oxatricyclo[4.3.0.03,8]nonan-5-one
CID 18336320
(1S,2S,6R,7R)-8-oxatricyclo[5.2.2.02,6]undecan-9-one
CID 101453700
(1S,3S,6S,7R)-4-oxatricyclo[4.3.1.03,7]decan-5-one
CID 98385974
(4S,7R,10S)-5-oxa-1-azatricyclo[5.2.1.04,10]decan-6-one
CID 11137359
(1S,2R,5R)-2-amino-6-oxabicyclo[3.2.1]oct-3-en-7-one
CID 149429847
bicyclo[3.2.0]heptane-3,6-dione
CID 141109024
(5S)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 59110742
(1R,2S,5R,6S)-10-oxatricyclo[4.3.2.12,5]dodecan-11-one
CID 10352283

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-oxabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,5S)-6-oxabicyclo[3.2.0]heptane-3,7-dione (CID 126970387) is (1R,5S)-6-oxabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,5S)-6-oxabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,5S)-6-oxabicyclo[3.2.0]heptane-3,7-dione is O=C1C[C@@H]2OC(=O)[C@@H]2C1.
What is the InChIKey of (1R,5S)-6-oxabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is ATNLPEJPDWAHDG-UHNVWZDZSA-N. The full InChI is InChI=1S/C6H6O3/c7-3-1-4-5(2-3)9-6(4)8/h4-5H,1-2H2/t4-,5+/m1/s1.
What are the key properties of (1R,5S)-6-oxabicyclo[3.2.0]heptane-3,7-dione?
(1R,5S)-6-oxabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 126.11 g/mol, XLogP of -0.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-oxabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 126970387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).