(1R,2S,6S,7S)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid

C14H16O6 — CID 11889837

IUPAC(1R,2S,6S,7S)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)[C@@H]2C=C[C@H]1[C@@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C14H16O6/c1-14(2)19-10-6-4-5-7(11(10)20-14)9(13(17)18-3)8(6)12(15)16/h4-7,10-11H,1-3H3,(H,15,16)/t6-,7+,10-,11-/m0/s1
InChIKeyNXBKFHYZGJLWMK-SSDHTEECSA-N
MW280.28 g/mol
LogP0.88
Rot. Bonds2

About (1R,2S,6S,7S)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid

(1R,2S,6S,7S)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid (PubChem CID 11889837) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is (1R,2S,6S,7S)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,6S,7S)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid
PubChem CID11889837
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name(1R,2S,6S,7S)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)[C@@H]2C=C[C@H]1[C@@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C14H16O6/c1-14(2)19-10-6-4-5-7(11(10)20-14)9(13(17)18-3)8(6)12(15)16/h4-7,10-11H,1-3H3,(H,15,16)/t6-,7+,10-,11-/m0/s1
InChIKeyNXBKFHYZGJLWMK-SSDHTEECSA-N
XLogP0.88
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,6S,7S)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid?
The IUPAC name of (1R,2S,6S,7S)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid (CID 11889837) is (1R,2S,6S,7S)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid.
What is the SMILES notation for (1R,2S,6S,7S)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid?
The canonical SMILES for (1R,2S,6S,7S)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid is COC(=O)C1=C(C(=O)O)[C@@H]2C=C[C@H]1[C@@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of (1R,2S,6S,7S)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid?
The InChIKey is NXBKFHYZGJLWMK-SSDHTEECSA-N. The full InChI is InChI=1S/C14H16O6/c1-14(2)19-10-6-4-5-7(11(10)20-14)9(13(17)18-3)8(6)12(15)16/h4-7,10-11H,1-3H3,(H,15,16)/t6-,7+,10-,11-/m0/s1.
What are the key properties of (1R,2S,6S,7S)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid?
(1R,2S,6S,7S)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid is sourced from PubChem (CID 11889837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).