(1R,2S,6S,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione

C8H8O4 — CID 98049502

IUPAC(1R,2S,6S,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@H]1[C@H]1CC[C@H]2O1
InChIInChI=1S/C8H8O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2/t3-,4-,5-,6-/m1/s1
InChIKeyJAABVEXCGCXWRR-KVTDHHQDSA-N
MW168.15 g/mol
LogP-0.14
Rot. Bonds

About (1R,2S,6S,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6S,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98049502) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98049502
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name(1R,2S,6S,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@H]1[C@H]1CC[C@H]2O1
InChIInChI=1S/C8H8O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2/t3-,4-,5-,6-/m1/s1
InChIKeyJAABVEXCGCXWRR-KVTDHHQDSA-N
XLogP-0.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Related Compounds

(2S,6R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 57216876
(1R,2R,6R,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98150795
(3aR,4R,7R,7aR)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 124524581
(8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone
CID 59360185
(1R,2S,6R,7R)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 98044810
4,10-dioxa-3-thiatricyclo[5.2.1.02,6]decan-5-one
CID 163536299
4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 549393
(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
4,10-dioxatetracyclo[5.5.0.02,6.08,12]dodecane-3,5,9,11-tetrone
CID 12717041
(1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5-dione
CID 87492074
3,8-dioxabicyclo[3.2.1]octane-2,4-dione
CID 13425799

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98049502) is (1R,2S,6S,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1OC(=O)[C@H]2[C@H]1[C@H]1CC[C@H]2O1.
What is the InChIKey of (1R,2S,6S,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is JAABVEXCGCXWRR-KVTDHHQDSA-N. The full InChI is InChI=1S/C8H8O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2/t3-,4-,5-,6-/m1/s1.
What are the key properties of (1R,2S,6S,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6S,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 168.15 g/mol, XLogP of -0.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98049502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).