ethyl (1R,8S,9R,12S)-11-(1-hydroxyethyl)-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10-carboxylate

C17H18O4 — CID 101451881

IUPACethyl (1R,8S,9R,12S)-11-(1-hydroxyethyl)-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10-carboxylate
SMILESCCOC(=O)C1=C(C(C)O)[C@@H]2[C@H]1[C@@H]1O[C@H]2c2ccccc21
InChIInChI=1S/C17H18O4/c1-3-20-17(19)14-11(8(2)18)12-13(14)16-10-7-5-4-6-9(10)15(12)21-16/h4-8,12-13,15-16,18H,3H2,1-2H3/t8?,12-,13-,15+,16-/m1/s1
InChIKeyCWBOAUWGQSKNCS-OEHFQHDOSA-N
MW286.33 g/mol
LogP2.30
Rot. Bonds3

About ethyl (1R,8S,9R,12S)-11-(1-hydroxyethyl)-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10-carboxylate

ethyl (1R,8S,9R,12S)-11-(1-hydroxyethyl)-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10-carboxylate (PubChem CID 101451881) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl (1R,8S,9R,12S)-11-(1-hydroxyethyl)-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10-carboxylate.

Molecular Properties

Compound Nameethyl (1R,8S,9R,12S)-11-(1-hydroxyethyl)-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10-carboxylate
PubChem CID101451881
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Nameethyl (1R,8S,9R,12S)-11-(1-hydroxyethyl)-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10-carboxylate
SMILESCCOC(=O)C1=C(C(C)O)[C@@H]2[C@H]1[C@@H]1O[C@H]2c2ccccc21
InChIInChI=1S/C17H18O4/c1-3-20-17(19)14-11(8(2)18)12-13(14)16-10-7-5-4-6-9(10)15(12)21-16/h4-8,12-13,15-16,18H,3H2,1-2H3/t8?,12-,13-,15+,16-/m1/s1
InChIKeyCWBOAUWGQSKNCS-OEHFQHDOSA-N
XLogP2.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,8S,9R,12S)-11-(1-hydroxyethyl)-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,8S,9R,12S)-11-(1-hydroxyethyl)-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10-carboxylate?
The IUPAC name of ethyl (1R,8S,9R,12S)-11-(1-hydroxyethyl)-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10-carboxylate (CID 101451881) is ethyl (1R,8S,9R,12S)-11-(1-hydroxyethyl)-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10-carboxylate.
What is the SMILES notation for ethyl (1R,8S,9R,12S)-11-(1-hydroxyethyl)-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10-carboxylate?
The canonical SMILES for ethyl (1R,8S,9R,12S)-11-(1-hydroxyethyl)-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10-carboxylate is CCOC(=O)C1=C(C(C)O)[C@@H]2[C@H]1[C@@H]1O[C@H]2c2ccccc21.
What is the InChIKey of ethyl (1R,8S,9R,12S)-11-(1-hydroxyethyl)-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10-carboxylate?
The InChIKey is CWBOAUWGQSKNCS-OEHFQHDOSA-N. The full InChI is InChI=1S/C17H18O4/c1-3-20-17(19)14-11(8(2)18)12-13(14)16-10-7-5-4-6-9(10)15(12)21-16/h4-8,12-13,15-16,18H,3H2,1-2H3/t8?,12-,13-,15+,16-/m1/s1.
What are the key properties of ethyl (1R,8S,9R,12S)-11-(1-hydroxyethyl)-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10-carboxylate?
ethyl (1R,8S,9R,12S)-11-(1-hydroxyethyl)-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,8S,9R,12S)-11-(1-hydroxyethyl)-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10-carboxylate is sourced from PubChem (CID 101451881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).