ethyl (10S,12R)-13-hydroxy-4,14-dioxa-13-boratetracyclo[7.5.0.03,7.010,12]tetradeca-1(9),2,7-triene-2-carboxylate

C14H15BO5 — CID 174245315

IUPACethyl (10S,12R)-13-hydroxy-4,14-dioxa-13-boratetracyclo[7.5.0.03,7.010,12]tetradeca-1(9),2,7-triene-2-carboxylate
SMILESCCOC(=O)c1c2c(cc3c1OB(O)[C@@H]1C[C@H]31)CCO2
InChIInChI=1S/C14H15BO5/c1-2-18-14(16)11-12-7(3-4-19-12)5-9-8-6-10(8)15(17)20-13(9)11/h5,8,10,17H,2-4,6H2,1H3/t8-,10-/m1/s1
InChIKeyQRZLAXXOAZXHSW-PSASIEDQSA-N
MW274.08 g/mol
LogP1.53
Rot. Bonds2

About ethyl (10S,12R)-13-hydroxy-4,14-dioxa-13-boratetracyclo[7.5.0.03,7.010,12]tetradeca-1(9),2,7-triene-2-carboxylate

ethyl (10S,12R)-13-hydroxy-4,14-dioxa-13-boratetracyclo[7.5.0.03,7.010,12]tetradeca-1(9),2,7-triene-2-carboxylate (PubChem CID 174245315) has the molecular formula C14H15BO5 and a molecular weight of 274.08 g/mol. Its IUPAC name is ethyl (10S,12R)-13-hydroxy-4,14-dioxa-13-boratetracyclo[7.5.0.03,7.010,12]tetradeca-1(9),2,7-triene-2-carboxylate.

Molecular Properties

Compound Nameethyl (10S,12R)-13-hydroxy-4,14-dioxa-13-boratetracyclo[7.5.0.03,7.010,12]tetradeca-1(9),2,7-triene-2-carboxylate
PubChem CID174245315
Molecular FormulaC14H15BO5
Molecular Weight274.08 g/mol
Exact Mass274.10
IUPAC Nameethyl (10S,12R)-13-hydroxy-4,14-dioxa-13-boratetracyclo[7.5.0.03,7.010,12]tetradeca-1(9),2,7-triene-2-carboxylate
SMILESCCOC(=O)c1c2c(cc3c1OB(O)[C@@H]1C[C@H]31)CCO2
InChIInChI=1S/C14H15BO5/c1-2-18-14(16)11-12-7(3-4-19-12)5-9-8-6-10(8)15(17)20-13(9)11/h5,8,10,17H,2-4,6H2,1H3/t8-,10-/m1/s1
InChIKeyQRZLAXXOAZXHSW-PSASIEDQSA-N
XLogP1.53
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.08
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl (10S,12R)-13-hydroxy-4,14-dioxa-13-boratetracyclo[7.5.0.03,7.010,12]tetradeca-1(9),2,7-triene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (10S,12R)-13-hydroxy-4,14-dioxa-13-boratetracyclo[7.5.0.03,7.010,12]tetradeca-1(9),2,7-triene-2-carboxylate?
The IUPAC name of ethyl (10S,12R)-13-hydroxy-4,14-dioxa-13-boratetracyclo[7.5.0.03,7.010,12]tetradeca-1(9),2,7-triene-2-carboxylate (CID 174245315) is ethyl (10S,12R)-13-hydroxy-4,14-dioxa-13-boratetracyclo[7.5.0.03,7.010,12]tetradeca-1(9),2,7-triene-2-carboxylate.
What is the SMILES notation for ethyl (10S,12R)-13-hydroxy-4,14-dioxa-13-boratetracyclo[7.5.0.03,7.010,12]tetradeca-1(9),2,7-triene-2-carboxylate?
The canonical SMILES for ethyl (10S,12R)-13-hydroxy-4,14-dioxa-13-boratetracyclo[7.5.0.03,7.010,12]tetradeca-1(9),2,7-triene-2-carboxylate is CCOC(=O)c1c2c(cc3c1OB(O)[C@@H]1C[C@H]31)CCO2.
What is the InChIKey of ethyl (10S,12R)-13-hydroxy-4,14-dioxa-13-boratetracyclo[7.5.0.03,7.010,12]tetradeca-1(9),2,7-triene-2-carboxylate?
The InChIKey is QRZLAXXOAZXHSW-PSASIEDQSA-N. The full InChI is InChI=1S/C14H15BO5/c1-2-18-14(16)11-12-7(3-4-19-12)5-9-8-6-10(8)15(17)20-13(9)11/h5,8,10,17H,2-4,6H2,1H3/t8-,10-/m1/s1.
What are the key properties of ethyl (10S,12R)-13-hydroxy-4,14-dioxa-13-boratetracyclo[7.5.0.03,7.010,12]tetradeca-1(9),2,7-triene-2-carboxylate?
ethyl (10S,12R)-13-hydroxy-4,14-dioxa-13-boratetracyclo[7.5.0.03,7.010,12]tetradeca-1(9),2,7-triene-2-carboxylate has a molecular weight of 274.08 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (10S,12R)-13-hydroxy-4,14-dioxa-13-boratetracyclo[7.5.0.03,7.010,12]tetradeca-1(9),2,7-triene-2-carboxylate is sourced from PubChem (CID 174245315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).