ethyl (2R)-2-deuterio-2-[(1S,4R,5S,6R)-10-oxo-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-yl]acetate

C14H18O4 — CID 10060709

IUPACethyl (2R)-2-deuterio-2-[(1S,4R,5S,6R)-10-oxo-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-yl]acetate
SMILES[2H][C@@H](C(=O)OCC)[C@H]1CC[C@@]23C=CC[C@@H](OC2=O)[C@@H]13
InChIInChI=1S/C14H18O4/c1-2-17-11(15)8-9-5-7-14-6-3-4-10(12(9)14)18-13(14)16/h3,6,9-10,12H,2,4-5,7-8H2,1H3/t9-,10-,12-,14-/m1/s1/i8D/t8-,9-,10-,12-,14-
InChIKeyFBYSFAFBAQLVNW-FAZUPXJASA-N
MW251.30 g/mol
LogP1.84
Rot. Bonds3

About ethyl (2R)-2-deuterio-2-[(1S,4R,5S,6R)-10-oxo-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-yl]acetate

ethyl (2R)-2-deuterio-2-[(1S,4R,5S,6R)-10-oxo-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-yl]acetate (PubChem CID 10060709) has the molecular formula C14H18O4 and a molecular weight of 251.30 g/mol. Its IUPAC name is ethyl (2R)-2-deuterio-2-[(1S,4R,5S,6R)-10-oxo-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-yl]acetate.

Molecular Properties

Compound Nameethyl (2R)-2-deuterio-2-[(1S,4R,5S,6R)-10-oxo-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-yl]acetate
PubChem CID10060709
Molecular FormulaC14H18O4
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Nameethyl (2R)-2-deuterio-2-[(1S,4R,5S,6R)-10-oxo-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-yl]acetate
SMILES[2H][C@@H](C(=O)OCC)[C@H]1CC[C@@]23C=CC[C@@H](OC2=O)[C@@H]13
InChIInChI=1S/C14H18O4/c1-2-17-11(15)8-9-5-7-14-6-3-4-10(12(9)14)18-13(14)16/h3,6,9-10,12H,2,4-5,7-8H2,1H3/t9-,10-,12-,14-/m1/s1/i8D/t8-,9-,10-,12-,14-
InChIKeyFBYSFAFBAQLVNW-FAZUPXJASA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-deuterio-2-[(1S,4R,5S,6R)-10-oxo-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-yl]acetate?
The IUPAC name of ethyl (2R)-2-deuterio-2-[(1S,4R,5S,6R)-10-oxo-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-yl]acetate (CID 10060709) is ethyl (2R)-2-deuterio-2-[(1S,4R,5S,6R)-10-oxo-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-yl]acetate.
What is the SMILES notation for ethyl (2R)-2-deuterio-2-[(1S,4R,5S,6R)-10-oxo-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-yl]acetate?
The canonical SMILES for ethyl (2R)-2-deuterio-2-[(1S,4R,5S,6R)-10-oxo-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-yl]acetate is [2H][C@@H](C(=O)OCC)[C@H]1CC[C@@]23C=CC[C@@H](OC2=O)[C@@H]13.
What is the InChIKey of ethyl (2R)-2-deuterio-2-[(1S,4R,5S,6R)-10-oxo-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-yl]acetate?
The InChIKey is FBYSFAFBAQLVNW-FAZUPXJASA-N. The full InChI is InChI=1S/C14H18O4/c1-2-17-11(15)8-9-5-7-14-6-3-4-10(12(9)14)18-13(14)16/h3,6,9-10,12H,2,4-5,7-8H2,1H3/t9-,10-,12-,14-/m1/s1/i8D/t8-,9-,10-,12-,14-.
What are the key properties of ethyl (2R)-2-deuterio-2-[(1S,4R,5S,6R)-10-oxo-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-yl]acetate?
ethyl (2R)-2-deuterio-2-[(1S,4R,5S,6R)-10-oxo-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-yl]acetate has a molecular weight of 251.30 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-deuterio-2-[(1S,4R,5S,6R)-10-oxo-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-yl]acetate is sourced from PubChem (CID 10060709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).