ethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate

C14H19NO6 — CID 15461599

IUPACethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
SMILESCCOC(=O)C1=CO[C@@H](OC(=O)NC)[C@H]2[C@@H]1C[C@@H]1O[C@]21C
InChIInChI=1S/C14H19NO6/c1-4-18-11(16)8-6-19-12(20-13(17)15-3)10-7(8)5-9-14(10,2)21-9/h6-7,9-10,12H,4-5H2,1-3H3,(H,15,17)/t7-,9+,10-,12+,14+/m1/s1
InChIKeyQQYYTTCVIMYXOW-RSUWGWRTSA-N
MW297.31 g/mol
LogP0.94
Rot. Bonds3

About ethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate

ethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate (PubChem CID 15461599) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
PubChem CID15461599
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Nameethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
SMILESCCOC(=O)C1=CO[C@@H](OC(=O)NC)[C@H]2[C@@H]1C[C@@H]1O[C@]21C
InChIInChI=1S/C14H19NO6/c1-4-18-11(16)8-6-19-12(20-13(17)15-3)10-7(8)5-9-14(10,2)21-9/h6-7,9-10,12H,4-5H2,1-3H3,(H,15,17)/t7-,9+,10-,12+,14+/m1/s1
InChIKeyQQYYTTCVIMYXOW-RSUWGWRTSA-N
XLogP0.94
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The IUPAC name of ethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate (CID 15461599) is ethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate.
What is the SMILES notation for ethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The canonical SMILES for ethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate is CCOC(=O)C1=CO[C@@H](OC(=O)NC)[C@H]2[C@@H]1C[C@@H]1O[C@]21C.
What is the InChIKey of ethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The InChIKey is QQYYTTCVIMYXOW-RSUWGWRTSA-N. The full InChI is InChI=1S/C14H19NO6/c1-4-18-11(16)8-6-19-12(20-13(17)15-3)10-7(8)5-9-14(10,2)21-9/h6-7,9-10,12H,4-5H2,1-3H3,(H,15,17)/t7-,9+,10-,12+,14+/m1/s1.
What are the key properties of ethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
ethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate has a molecular weight of 297.31 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate is sourced from PubChem (CID 15461599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).