(1R,5R,6R,7S)-6,7-dichloro-3-oxabicyclo[3.2.0]heptane-2,4-dione

C6H4Cl2O3 — CID 98100728

IUPAC(1R,5R,6R,7S)-6,7-dichloro-3-oxabicyclo[3.2.0]heptane-2,4-dione
SMILESO=C1OC(=O)[C@@H]2[C@@H](Cl)[C@@H](Cl)[C@@H]12
InChIInChI=1S/C6H4Cl2O3/c7-3-1-2(4(3)8)6(10)11-5(1)9/h1-4H/t1-,2-,3-,4+/m0/s1
InChIKeySVWYPMPUZSZFRO-LLEIAEIESA-N
MW195.00 g/mol
LogP0.53
Rot. Bonds

About (1R,5R,6R,7S)-6,7-dichloro-3-oxabicyclo[3.2.0]heptane-2,4-dione

(1R,5R,6R,7S)-6,7-dichloro-3-oxabicyclo[3.2.0]heptane-2,4-dione (PubChem CID 98100728) has the molecular formula C6H4Cl2O3 and a molecular weight of 195.00 g/mol. Its IUPAC name is (1R,5R,6R,7S)-6,7-dichloro-3-oxabicyclo[3.2.0]heptane-2,4-dione.

Molecular Properties

Compound Name(1R,5R,6R,7S)-6,7-dichloro-3-oxabicyclo[3.2.0]heptane-2,4-dione
PubChem CID98100728
Molecular FormulaC6H4Cl2O3
Molecular Weight195.00 g/mol
Exact Mass193.95
IUPAC Name(1R,5R,6R,7S)-6,7-dichloro-3-oxabicyclo[3.2.0]heptane-2,4-dione
SMILESO=C1OC(=O)[C@@H]2[C@@H](Cl)[C@@H](Cl)[C@@H]12
InChIInChI=1S/C6H4Cl2O3/c7-3-1-2(4(3)8)6(10)11-5(1)9/h1-4H/t1-,2-,3-,4+/m0/s1
InChIKeySVWYPMPUZSZFRO-LLEIAEIESA-N
XLogP0.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.00
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5R,6R,7S)-6,7-dichloro-3-oxabicyclo[3.2.0]heptane-2,4-dione with MolForge

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Related Compounds

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CID 12717041
(1R,2S,4S,8S,10R,11R)-6-oxahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 124921392
(8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone
CID 59360185
(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 98051691
4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
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(2S,6R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 57216876
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CID 130369269
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048036
4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
CID 20681928
(1R,2S,6S,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98049502
(1R,2R,6R,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98150795
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 157351568

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,7S)-6,7-dichloro-3-oxabicyclo[3.2.0]heptane-2,4-dione?
The IUPAC name of (1R,5R,6R,7S)-6,7-dichloro-3-oxabicyclo[3.2.0]heptane-2,4-dione (CID 98100728) is (1R,5R,6R,7S)-6,7-dichloro-3-oxabicyclo[3.2.0]heptane-2,4-dione.
What is the SMILES notation for (1R,5R,6R,7S)-6,7-dichloro-3-oxabicyclo[3.2.0]heptane-2,4-dione?
The canonical SMILES for (1R,5R,6R,7S)-6,7-dichloro-3-oxabicyclo[3.2.0]heptane-2,4-dione is O=C1OC(=O)[C@@H]2[C@@H](Cl)[C@@H](Cl)[C@@H]12.
What is the InChIKey of (1R,5R,6R,7S)-6,7-dichloro-3-oxabicyclo[3.2.0]heptane-2,4-dione?
The InChIKey is SVWYPMPUZSZFRO-LLEIAEIESA-N. The full InChI is InChI=1S/C6H4Cl2O3/c7-3-1-2(4(3)8)6(10)11-5(1)9/h1-4H/t1-,2-,3-,4+/m0/s1.
What are the key properties of (1R,5R,6R,7S)-6,7-dichloro-3-oxabicyclo[3.2.0]heptane-2,4-dione?
(1R,5R,6R,7S)-6,7-dichloro-3-oxabicyclo[3.2.0]heptane-2,4-dione has a molecular weight of 195.00 g/mol, XLogP of 0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R,7S)-6,7-dichloro-3-oxabicyclo[3.2.0]heptane-2,4-dione is sourced from PubChem (CID 98100728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).