ethyl 2-[(1R,3R,5R)-3-ethenyl-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-6-en-1-yl]acetate

C15H22O4 — CID 101360099

IUPACethyl 2-[(1R,3R,5R)-3-ethenyl-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-6-en-1-yl]acetate
SMILESC=C[C@H]1C[C@@H]2C=CC(C)(C)[C@](CC(=O)OCC)(O1)O2
InChIInChI=1S/C15H22O4/c1-5-11-9-12-7-8-14(3,4)15(18-11,19-12)10-13(16)17-6-2/h5,7-8,11-12H,1,6,9-10H2,2-4H3/t11-,12-,15+/m0/s1
InChIKeyCDCFEFLTEINJCZ-SLEUVZQESA-N
MW266.34 g/mol
LogP2.59
Rot. Bonds4

About ethyl 2-[(1R,3R,5R)-3-ethenyl-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-6-en-1-yl]acetate

ethyl 2-[(1R,3R,5R)-3-ethenyl-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-6-en-1-yl]acetate (PubChem CID 101360099) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl 2-[(1R,3R,5R)-3-ethenyl-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-6-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,3R,5R)-3-ethenyl-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-6-en-1-yl]acetate
PubChem CID101360099
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Nameethyl 2-[(1R,3R,5R)-3-ethenyl-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-6-en-1-yl]acetate
SMILESC=C[C@H]1C[C@@H]2C=CC(C)(C)[C@](CC(=O)OCC)(O1)O2
InChIInChI=1S/C15H22O4/c1-5-11-9-12-7-8-14(3,4)15(18-11,19-12)10-13(16)17-6-2/h5,7-8,11-12H,1,6,9-10H2,2-4H3/t11-,12-,15+/m0/s1
InChIKeyCDCFEFLTEINJCZ-SLEUVZQESA-N
XLogP2.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.59
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 2-[(1R,3R,5R)-3-ethenyl-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-6-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R,3R,5R)-3-ethenyl-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-6-en-1-yl]acetate (CID 101360099) is ethyl 2-[(1R,3R,5R)-3-ethenyl-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-6-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,3R,5R)-3-ethenyl-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-6-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,3R,5R)-3-ethenyl-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-6-en-1-yl]acetate is C=C[C@H]1C[C@@H]2C=CC(C)(C)[C@](CC(=O)OCC)(O1)O2.
What is the InChIKey of ethyl 2-[(1R,3R,5R)-3-ethenyl-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-6-en-1-yl]acetate?
The InChIKey is CDCFEFLTEINJCZ-SLEUVZQESA-N. The full InChI is InChI=1S/C15H22O4/c1-5-11-9-12-7-8-14(3,4)15(18-11,19-12)10-13(16)17-6-2/h5,7-8,11-12H,1,6,9-10H2,2-4H3/t11-,12-,15+/m0/s1.
What are the key properties of ethyl 2-[(1R,3R,5R)-3-ethenyl-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-6-en-1-yl]acetate?
ethyl 2-[(1R,3R,5R)-3-ethenyl-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-6-en-1-yl]acetate has a molecular weight of 266.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3R,5R)-3-ethenyl-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-6-en-1-yl]acetate is sourced from PubChem (CID 101360099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).