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

C12H15NO6 — CID 18397297

IUPAC(1R,2R,4S,6S,10S)-10-(dimethylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
SMILESCN(C)C(=O)O[C@@H]1OC=C(C(=O)O)[C@H]2C[C@@H]3O[C@@H]3[C@H]12
InChIInChI=1S/C12H15NO6/c1-13(2)12(16)19-11-8-5(3-7-9(8)18-7)6(4-17-11)10(14)15/h4-5,7-9,11H,3H2,1-2H3,(H,14,15)/t5-,7+,8-,9+,11+/m1/s1
InChIKeyVVNBSWGFERWYCV-NXOAHONGSA-N
MW269.25 g/mol
LogP0.41
Rot. Bonds2

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

(1R,2R,4S,6S,10S)-10-(dimethylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid (PubChem CID 18397297) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is (1R,2R,4S,6S,10S)-10-(dimethylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S,6S,10S)-10-(dimethylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
PubChem CID18397297
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name(1R,2R,4S,6S,10S)-10-(dimethylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
SMILESCN(C)C(=O)O[C@@H]1OC=C(C(=O)O)[C@H]2C[C@@H]3O[C@@H]3[C@H]12
InChIInChI=1S/C12H15NO6/c1-13(2)12(16)19-11-8-5(3-7-9(8)18-7)6(4-17-11)10(14)15/h4-5,7-9,11H,3H2,1-2H3,(H,14,15)/t5-,7+,8-,9+,11+/m1/s1
InChIKeyVVNBSWGFERWYCV-NXOAHONGSA-N
XLogP0.41
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.41
H-Bond Donors ≤ 51
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-(dimethylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The IUPAC name of (1R,2R,4S,6S,10S)-10-(dimethylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid (CID 18397297) is (1R,2R,4S,6S,10S)-10-(dimethylcarbamoyloxy)-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-(dimethylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The canonical SMILES for (1R,2R,4S,6S,10S)-10-(dimethylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid is CN(C)C(=O)O[C@@H]1OC=C(C(=O)O)[C@H]2C[C@@H]3O[C@@H]3[C@H]12.
What is the InChIKey of (1R,2R,4S,6S,10S)-10-(dimethylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The InChIKey is VVNBSWGFERWYCV-NXOAHONGSA-N. The full InChI is InChI=1S/C12H15NO6/c1-13(2)12(16)19-11-8-5(3-7-9(8)18-7)6(4-17-11)10(14)15/h4-5,7-9,11H,3H2,1-2H3,(H,14,15)/t5-,7+,8-,9+,11+/m1/s1.
What are the key properties of (1R,2R,4S,6S,10S)-10-(dimethylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
(1R,2R,4S,6S,10S)-10-(dimethylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid has a molecular weight of 269.25 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,6S,10S)-10-(dimethylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid is sourced from PubChem (CID 18397297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).