(1R,2R,6S,7S,8S,9R)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid

C13H18O6 — CID 15212765

IUPAC(1R,2R,6S,7S,8S,9R)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
SMILESCOC(=O)[C@@H]1[C@H]2C[C@H]([C@@H]3OC(C)(C)O[C@H]23)[C@@H]1C(=O)O
InChIInChI=1S/C13H18O6/c1-13(2)18-9-5-4-6(10(9)19-13)8(12(16)17-3)7(5)11(14)15/h5-10H,4H2,1-3H3,(H,14,15)/t5-,6+,7-,8+,9-,10+/m0/s1
InChIKeyPRHPMARBZUIEJT-AZVNGCGHSA-N
MW270.28 g/mol
LogP0.65
Rot. Bonds2

About (1R,2R,6S,7S,8S,9R)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid

(1R,2R,6S,7S,8S,9R)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid (PubChem CID 15212765) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is (1R,2R,6S,7S,8S,9R)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,6S,7S,8S,9R)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
PubChem CID15212765
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name(1R,2R,6S,7S,8S,9R)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
SMILESCOC(=O)[C@@H]1[C@H]2C[C@H]([C@@H]3OC(C)(C)O[C@H]23)[C@@H]1C(=O)O
InChIInChI=1S/C13H18O6/c1-13(2)18-9-5-4-6(10(9)19-13)8(12(16)17-3)7(5)11(14)15/h5-10H,4H2,1-3H3,(H,14,15)/t5-,6+,7-,8+,9-,10+/m0/s1
InChIKeyPRHPMARBZUIEJT-AZVNGCGHSA-N
XLogP0.65
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2R,6S,7S,8S,9R)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S,8S,9R)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The IUPAC name of (1R,2R,6S,7S,8S,9R)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid (CID 15212765) is (1R,2R,6S,7S,8S,9R)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid.
What is the SMILES notation for (1R,2R,6S,7S,8S,9R)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The canonical SMILES for (1R,2R,6S,7S,8S,9R)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid is COC(=O)[C@@H]1[C@H]2C[C@H]([C@@H]3OC(C)(C)O[C@H]23)[C@@H]1C(=O)O.
What is the InChIKey of (1R,2R,6S,7S,8S,9R)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The InChIKey is PRHPMARBZUIEJT-AZVNGCGHSA-N. The full InChI is InChI=1S/C13H18O6/c1-13(2)18-9-5-4-6(10(9)19-13)8(12(16)17-3)7(5)11(14)15/h5-10H,4H2,1-3H3,(H,14,15)/t5-,6+,7-,8+,9-,10+/m0/s1.
What are the key properties of (1R,2R,6S,7S,8S,9R)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
(1R,2R,6S,7S,8S,9R)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid has a molecular weight of 270.28 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S,8S,9R)-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid is sourced from PubChem (CID 15212765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).