(1R,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione

C9H8O4 — CID 98116525

IUPAC(1R,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione
SMILESO=C1OC(=O)[C@H]2[C@H]1[C@H]1CC(=O)[C@H]2C1
InChIInChI=1S/C9H8O4/c10-5-2-3-1-4(5)7-6(3)8(11)13-9(7)12/h3-4,6-7H,1-2H2/t3-,4-,6-,7-/m1/s1
InChIKeyZCXGUBDTAVCGOT-PFFCINGUSA-N
MW180.16 g/mol
LogP-0.09
Rot. Bonds

About (1R,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione

(1R,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione (PubChem CID 98116525) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is (1R,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione.

Molecular Properties

Compound Name(1R,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione
PubChem CID98116525
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name(1R,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione
SMILESO=C1OC(=O)[C@H]2[C@H]1[C@H]1CC(=O)[C@H]2C1
InChIInChI=1S/C9H8O4/c10-5-2-3-1-4(5)7-6(3)8(11)13-9(7)12/h3-4,6-7H,1-2H2/t3-,4-,6-,7-/m1/s1
InChIKeyZCXGUBDTAVCGOT-PFFCINGUSA-N
XLogP-0.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone
CID 118582282
(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 98051691
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048036
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048070
(1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 177445418
(1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5,8-trione
CID 98163373
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
(1S,2S,6R,7R)-8,9-bis(trimethylsilyloxy)-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 12528306
(1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5-dione
CID 87492074
tricyclo[5.2.1.02,6]dec-4-ene-3,9-dione
CID 85263674
(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102
(2R,6S,8R)-8-phenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 59164690

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione?
The IUPAC name of (1R,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione (CID 98116525) is (1R,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione.
What is the SMILES notation for (1R,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione?
The canonical SMILES for (1R,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione is O=C1OC(=O)[C@H]2[C@H]1[C@H]1CC(=O)[C@H]2C1.
What is the InChIKey of (1R,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione?
The InChIKey is ZCXGUBDTAVCGOT-PFFCINGUSA-N. The full InChI is InChI=1S/C9H8O4/c10-5-2-3-1-4(5)7-6(3)8(11)13-9(7)12/h3-4,6-7H,1-2H2/t3-,4-,6-,7-/m1/s1.
What are the key properties of (1R,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione?
(1R,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione has a molecular weight of 180.16 g/mol, XLogP of -0.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione is sourced from PubChem (CID 98116525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).