ethyl 2-[(3aR,6aS)-2,5,5-trimethyl-1,3-dioxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate

C15H22O4 — CID 11437050

IUPACethyl 2-[(3aR,6aS)-2,5,5-trimethyl-1,3-dioxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate
SMILESCCOC(=O)CC1(C)C(=O)[C@H]2CC(C)(C)C[C@H]2C1=O
InChIInChI=1S/C15H22O4/c1-5-19-11(16)8-15(4)12(17)9-6-14(2,3)7-10(9)13(15)18/h9-10H,5-8H2,1-4H3/t9-,10+,15?
InChIKeyNNZHQYFVSNQVGP-WYPFBEBGSA-N
MW266.34 g/mol
LogP2.15
Rot. Bonds3

About ethyl 2-[(3aR,6aS)-2,5,5-trimethyl-1,3-dioxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate

ethyl 2-[(3aR,6aS)-2,5,5-trimethyl-1,3-dioxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate (PubChem CID 11437050) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl 2-[(3aR,6aS)-2,5,5-trimethyl-1,3-dioxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aR,6aS)-2,5,5-trimethyl-1,3-dioxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate
PubChem CID11437050
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Nameethyl 2-[(3aR,6aS)-2,5,5-trimethyl-1,3-dioxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate
SMILESCCOC(=O)CC1(C)C(=O)[C@H]2CC(C)(C)C[C@H]2C1=O
InChIInChI=1S/C15H22O4/c1-5-19-11(16)8-15(4)12(17)9-6-14(2,3)7-10(9)13(15)18/h9-10H,5-8H2,1-4H3/t9-,10+,15?
InChIKeyNNZHQYFVSNQVGP-WYPFBEBGSA-N
XLogP2.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,6aS)-2,5,5-trimethyl-1,3-dioxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate?
The IUPAC name of ethyl 2-[(3aR,6aS)-2,5,5-trimethyl-1,3-dioxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate (CID 11437050) is ethyl 2-[(3aR,6aS)-2,5,5-trimethyl-1,3-dioxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aR,6aS)-2,5,5-trimethyl-1,3-dioxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate?
The canonical SMILES for ethyl 2-[(3aR,6aS)-2,5,5-trimethyl-1,3-dioxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate is CCOC(=O)CC1(C)C(=O)[C@H]2CC(C)(C)C[C@H]2C1=O.
What is the InChIKey of ethyl 2-[(3aR,6aS)-2,5,5-trimethyl-1,3-dioxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate?
The InChIKey is NNZHQYFVSNQVGP-WYPFBEBGSA-N. The full InChI is InChI=1S/C15H22O4/c1-5-19-11(16)8-15(4)12(17)9-6-14(2,3)7-10(9)13(15)18/h9-10H,5-8H2,1-4H3/t9-,10+,15?.
What are the key properties of ethyl 2-[(3aR,6aS)-2,5,5-trimethyl-1,3-dioxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate?
ethyl 2-[(3aR,6aS)-2,5,5-trimethyl-1,3-dioxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate has a molecular weight of 266.34 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,6aS)-2,5,5-trimethyl-1,3-dioxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate is sourced from PubChem (CID 11437050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).