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

C14H19NO6 — CID 18397298

IUPAC(1R,2R,4S,6S,10S)-2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
SMILESCC(C)NC(=O)O[C@@H]1OC=C(C(=O)O)[C@H]2C[C@@H]3O[C@]3(C)[C@H]12
InChIInChI=1S/C14H19NO6/c1-6(2)15-13(18)20-12-10-7(4-9-14(10,3)21-9)8(5-19-12)11(16)17/h5-7,9-10,12H,4H2,1-3H3,(H,15,18)(H,16,17)/t7-,9+,10+,12+,14+/m1/s1
InChIKeyNYKQLUIXQJMGLU-QEWLVPFPSA-N
MW297.31 g/mol
LogP1.24
Rot. Bonds3

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

(1R,2R,4S,6S,10S)-2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid (PubChem CID 18397298) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is (1R,2R,4S,6S,10S)-2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S,6S,10S)-2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
PubChem CID18397298
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name(1R,2R,4S,6S,10S)-2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
SMILESCC(C)NC(=O)O[C@@H]1OC=C(C(=O)O)[C@H]2C[C@@H]3O[C@]3(C)[C@H]12
InChIInChI=1S/C14H19NO6/c1-6(2)15-13(18)20-12-10-7(4-9-14(10,3)21-9)8(5-19-12)11(16)17/h5-7,9-10,12H,4H2,1-3H3,(H,15,18)(H,16,17)/t7-,9+,10+,12+,14+/m1/s1
InChIKeyNYKQLUIXQJMGLU-QEWLVPFPSA-N
XLogP1.24
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.24
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)-2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The IUPAC name of (1R,2R,4S,6S,10S)-2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid (CID 18397298) is (1R,2R,4S,6S,10S)-2-methyl-10-(propan-2-ylcarbamoyloxy)-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)-2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The canonical SMILES for (1R,2R,4S,6S,10S)-2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid is CC(C)NC(=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)-2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The InChIKey is NYKQLUIXQJMGLU-QEWLVPFPSA-N. The full InChI is InChI=1S/C14H19NO6/c1-6(2)15-13(18)20-12-10-7(4-9-14(10,3)21-9)8(5-19-12)11(16)17/h5-7,9-10,12H,4H2,1-3H3,(H,15,18)(H,16,17)/t7-,9+,10+,12+,14+/m1/s1.
What are the key properties of (1R,2R,4S,6S,10S)-2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
(1R,2R,4S,6S,10S)-2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 1.24, 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)-2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid is sourced from PubChem (CID 18397298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).