(1S,2S,6R,7R)-5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

C9H9ClO2 — CID 59584623

IUPAC(1S,2S,6R,7R)-5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESO=C1C=C(Cl)[C@@H]2[C@H]1[C@@H]1CC[C@H]2O1
InChIInChI=1S/C9H9ClO2/c10-4-3-5(11)9-7-2-1-6(12-7)8(4)9/h3,6-9H,1-2H2/t6-,7+,8+,9-/m1/s1
InChIKeyWQLXNEGIQCSHHL-RYPBNFRJSA-N
MW184.62 g/mol
LogP1.49
Rot. Bonds

About (1S,2S,6R,7R)-5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

(1S,2S,6R,7R)-5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 59584623) has the molecular formula C9H9ClO2 and a molecular weight of 184.62 g/mol. Its IUPAC name is (1S,2S,6R,7R)-5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(1S,2S,6R,7R)-5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID59584623
Molecular FormulaC9H9ClO2
Molecular Weight184.62 g/mol
Exact Mass184.03
IUPAC Name(1S,2S,6R,7R)-5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESO=C1C=C(Cl)[C@@H]2[C@H]1[C@@H]1CC[C@H]2O1
InChIInChI=1S/C9H9ClO2/c10-4-3-5(11)9-7-2-1-6(12-7)8(4)9/h3,6-9H,1-2H2/t6-,7+,8+,9-/m1/s1
InChIKeyWQLXNEGIQCSHHL-RYPBNFRJSA-N
XLogP1.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.62
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2S,6R,7R)-5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 68567844
(2S,6R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 57216876
(3aR,4R,7R,7aR)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 124524581
(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
(3aS,4R,7S,7aR)-2-[4-(4-chlorophenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 51386684
(1R,2S,6R,7R)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 98044810
(4R,7S)-2-[tetrakis(4-chlorophenyl)-lambda5-stibanyl]oxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 16689070
(1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123746523
(1S,4S)-5-oxabicyclo[2.1.0]pentane
CID 98125749
4,10-dioxa-3-thiatricyclo[5.2.1.02,6]decan-5-one
CID 163536299
(3aR,4S,7R,7aR)-2-(pyridin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11874278

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (1S,2S,6R,7R)-5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 59584623) is (1S,2S,6R,7R)-5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (1S,2S,6R,7R)-5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (1S,2S,6R,7R)-5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is O=C1C=C(Cl)[C@@H]2[C@H]1[C@@H]1CC[C@H]2O1.
What is the InChIKey of (1S,2S,6R,7R)-5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is WQLXNEGIQCSHHL-RYPBNFRJSA-N. The full InChI is InChI=1S/C9H9ClO2/c10-4-3-5(11)9-7-2-1-6(12-7)8(4)9/h3,6-9H,1-2H2/t6-,7+,8+,9-/m1/s1.
What are the key properties of (1S,2S,6R,7R)-5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
(1S,2S,6R,7R)-5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 184.62 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-5-chloro-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 59584623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).