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

C11H12O4 — CID 134857128

IUPAC(2S,6S,7R)-2-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOC[C@@]12C(=O)OC(=O)[C@H]1[C@H]1C=CC2C1
InChIInChI=1S/C11H12O4/c1-14-5-11-7-3-2-6(4-7)8(11)9(12)15-10(11)13/h2-3,6-8H,4-5H2,1H3/t6-,7?,8+,11-/m0/s1
InChIKeyKRNYCXJXLHCPLJ-LOBGRQOBSA-N
MW208.21 g/mol
LogP0.52
Rot. Bonds2

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

(2S,6S,7R)-2-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 134857128) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (2S,6S,7R)-2-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(2S,6S,7R)-2-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID134857128
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(2S,6S,7R)-2-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOC[C@@]12C(=O)OC(=O)[C@H]1[C@H]1C=CC2C1
InChIInChI=1S/C11H12O4/c1-14-5-11-7-3-2-6(4-7)8(11)9(12)15-10(11)13/h2-3,6-8H,4-5H2,1H3/t6-,7?,8+,11-/m0/s1
InChIKeyKRNYCXJXLHCPLJ-LOBGRQOBSA-N
XLogP0.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

826-62-0
CID 13223
Methyl nadic anhydride
CID 32802
Carbic anhydride
CID 2723766
Himic anhydride
CID 637794
3a-Methyl-3a,4,7,7a-tetrahydro-4,7-methano-2-benzofuran-1,3-dione
CID 281947
Methylnadic anhydride
CID 6602188
4'-Oxaspiro(cyclopropane-1,10'-tricyclo(5.2.1.0,2,6)decan)-8'-ene-3',5'-dione
CID 428883
3a,4,7,7a-Tetrahydro-4,7-methano-2-benzofuran-1(3H)-one
CID 262983
Diethyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 250483
(2r,6s)-4-Oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 75977
3a,4,7,7a-Tetrahydro-8-methyl-4,7-methanoisobenzofuran-1,3-dione
CID 20624593
cis-5-Norbornene-endo-2,3-dicarboxylic anhydride
CID 9964188

Frequently Asked Questions

What is the IUPAC name of (2S,6S,7R)-2-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (2S,6S,7R)-2-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 134857128) is (2S,6S,7R)-2-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (2S,6S,7R)-2-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (2S,6S,7R)-2-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COC[C@@]12C(=O)OC(=O)[C@H]1[C@H]1C=CC2C1.
What is the InChIKey of (2S,6S,7R)-2-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is KRNYCXJXLHCPLJ-LOBGRQOBSA-N. The full InChI is InChI=1S/C11H12O4/c1-14-5-11-7-3-2-6(4-7)8(11)9(12)15-10(11)13/h2-3,6-8H,4-5H2,1H3/t6-,7?,8+,11-/m0/s1.
What are the key properties of (2S,6S,7R)-2-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(2S,6S,7R)-2-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 208.21 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,7R)-2-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 134857128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).