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

C9H10O3 — CID 98048070

IUPAC(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]12
InChIInChI=1S/C9H10O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h4-7H,1-3H2/t4-,5-,6-,7-/m0/s1
InChIKeyLQOPXMZSGSTGMF-AXMZGBSTSA-N
MW166.18 g/mol
LogP0.73
Rot. Bonds

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

(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98048070) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98048070
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]12
InChIInChI=1S/C9H10O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h4-7H,1-3H2/t4-,5-,6-,7-/m0/s1
InChIKeyLQOPXMZSGSTGMF-AXMZGBSTSA-N
XLogP0.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048036
bis(4-oxatricyclo[5.2.1.02,6]decane-3,5-dione);trimethyl(trimethylsilyloxy)silane
CID 159492818
(1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5-dione
CID 87492074
(1S,2R,3R,6S,7S,8R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione
CID 11287707
(1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione
CID 98477807
(8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone
CID 59360185
(1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5,8-trione
CID 98163373
(1R,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione
CID 98116525
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 124787625
(1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 11804959
11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
CID 12651755
(1R,3R,6R,8R,9R,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
CID 98557799

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98048070) is (1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1OC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]12.
What is the InChIKey of (1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is LQOPXMZSGSTGMF-AXMZGBSTSA-N. The full InChI is InChI=1S/C9H10O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h4-7H,1-3H2/t4-,5-,6-,7-/m0/s1.
What are the key properties of (1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 166.18 g/mol, XLogP of 0.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98048070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).