(1R,2R,4S,6S,10S)-10-(ethylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid

C13H17NO6 — CID 18397305

IUPAC(1R,2R,4S,6S,10S)-10-(ethylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
SMILESCCNC(=O)O[C@@H]1OC=C(C(=O)O)[C@H]2C[C@@H]3O[C@]3(C)[C@H]12
InChIInChI=1S/C13H17NO6/c1-3-14-12(17)19-11-9-6(4-8-13(9,2)20-8)7(5-18-11)10(15)16/h5-6,8-9,11H,3-4H2,1-2H3,(H,14,17)(H,15,16)/t6-,8+,9+,11+,13+/m1/s1
InChIKeyACYBZLGLQLJZFD-LMPJBYECSA-N
MW283.28 g/mol
LogP0.85
Rot. Bonds3

About (1R,2R,4S,6S,10S)-10-(ethylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid

(1R,2R,4S,6S,10S)-10-(ethylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid (PubChem CID 18397305) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is (1R,2R,4S,6S,10S)-10-(ethylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S,6S,10S)-10-(ethylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
PubChem CID18397305
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name(1R,2R,4S,6S,10S)-10-(ethylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
SMILESCCNC(=O)O[C@@H]1OC=C(C(=O)O)[C@H]2C[C@@H]3O[C@]3(C)[C@H]12
InChIInChI=1S/C13H17NO6/c1-3-14-12(17)19-11-9-6(4-8-13(9,2)20-8)7(5-18-11)10(15)16/h5-6,8-9,11H,3-4H2,1-2H3,(H,14,17)(H,15,16)/t6-,8+,9+,11+,13+/m1/s1
InChIKeyACYBZLGLQLJZFD-LMPJBYECSA-N
XLogP0.85
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,6S,10S)-10-(ethylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The IUPAC name of (1R,2R,4S,6S,10S)-10-(ethylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid (CID 18397305) is (1R,2R,4S,6S,10S)-10-(ethylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid.
What is the SMILES notation for (1R,2R,4S,6S,10S)-10-(ethylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The canonical SMILES for (1R,2R,4S,6S,10S)-10-(ethylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid is CCNC(=O)O[C@@H]1OC=C(C(=O)O)[C@H]2C[C@@H]3O[C@]3(C)[C@H]12.
What is the InChIKey of (1R,2R,4S,6S,10S)-10-(ethylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The InChIKey is ACYBZLGLQLJZFD-LMPJBYECSA-N. The full InChI is InChI=1S/C13H17NO6/c1-3-14-12(17)19-11-9-6(4-8-13(9,2)20-8)7(5-18-11)10(15)16/h5-6,8-9,11H,3-4H2,1-2H3,(H,14,17)(H,15,16)/t6-,8+,9+,11+,13+/m1/s1.
What are the key properties of (1R,2R,4S,6S,10S)-10-(ethylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
(1R,2R,4S,6S,10S)-10-(ethylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid has a molecular weight of 283.28 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,6S,10S)-10-(ethylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid is sourced from PubChem (CID 18397305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).