(1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C10H10O3 — CID 98044048

IUPAC(1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC[C@@]12C(=O)OC(=O)[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C10H10O3/c1-10-6-3-2-5(4-6)7(10)8(11)13-9(10)12/h2-3,5-7H,4H2,1H3/t5-,6+,7+,10-/m0/s1
InChIKeyLTVUCOSIZFEASK-DHCFDGJBSA-N
MW178.19 g/mol
LogP0.90
Rot. Bonds

About (1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98044048) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is (1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98044048
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name(1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC[C@@]12C(=O)OC(=O)[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C10H10O3/c1-10-6-3-2-5(4-6)7(10)8(11)13-9(10)12/h2-3,5-7H,4H2,1H3/t5-,6+,7+,10-/m0/s1
InChIKeyLTVUCOSIZFEASK-DHCFDGJBSA-N
XLogP0.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Related Compounds

(1S,2S,6S,7R)-2-chloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98518230
2-[(1S,2R,6S,7R)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl]acetic acid
CID 87492042
(1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 11459300
2,6,7-trimethyl-4-oxatricyclo[7.2.2.02,8]tridec-10-ene-3,5-dione
CID 123686463
(1S,2S,6R,7R)-2-methyl-4-(1,2,4-triazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1308998
2-[(1R,2S,6S,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 98063674
2-[(1S,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 6360147
2-[(1R,2S,6R,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 23198030
(1R,2S,7R,8S)-2,4-dimethyl-5-(4-methylphenyl)sulfinyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 102418381
(1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23308446
(1S,2S,6S,7S)-4-(2,3-dimethylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23351858
2,9-dimethyl-11-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 118618577

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98044048) is (1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C[C@@]12C(=O)OC(=O)[C@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LTVUCOSIZFEASK-DHCFDGJBSA-N. The full InChI is InChI=1S/C10H10O3/c1-10-6-3-2-5(4-6)7(10)8(11)13-9(10)12/h2-3,5-7H,4H2,1H3/t5-,6+,7+,10-/m0/s1.
What are the key properties of (1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 178.19 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98044048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).