ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-2-oxo-1,4,6,6a-tetrahydropentalene-1-carboxylate

C16H24O5 — CID 10902541

IUPACethyl (1R,6R,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-2-oxo-1,4,6,6a-tetrahydropentalene-1-carboxylate
SMILESCCOCO[C@@H]1[C@H]2C(=CC(=O)[C@@H]2C(=O)OCC)CC1(C)C
InChIInChI=1S/C16H24O5/c1-5-19-9-21-14-12-10(8-16(14,3)4)7-11(17)13(12)15(18)20-6-2/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14+/m0/s1
InChIKeyOVVYFECHLLATAF-MELADBBJSA-N
MW296.36 g/mol
LogP2.10
Rot. Bonds6

About ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-2-oxo-1,4,6,6a-tetrahydropentalene-1-carboxylate

ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-2-oxo-1,4,6,6a-tetrahydropentalene-1-carboxylate (PubChem CID 10902541) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-2-oxo-1,4,6,6a-tetrahydropentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6R,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-2-oxo-1,4,6,6a-tetrahydropentalene-1-carboxylate
PubChem CID10902541
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Nameethyl (1R,6R,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-2-oxo-1,4,6,6a-tetrahydropentalene-1-carboxylate
SMILESCCOCO[C@@H]1[C@H]2C(=CC(=O)[C@@H]2C(=O)OCC)CC1(C)C
InChIInChI=1S/C16H24O5/c1-5-19-9-21-14-12-10(8-16(14,3)4)7-11(17)13(12)15(18)20-6-2/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14+/m0/s1
InChIKeyOVVYFECHLLATAF-MELADBBJSA-N
XLogP2.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-2-oxo-1,4,6,6a-tetrahydropentalene-1-carboxylate?
The IUPAC name of ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-2-oxo-1,4,6,6a-tetrahydropentalene-1-carboxylate (CID 10902541) is ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-2-oxo-1,4,6,6a-tetrahydropentalene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-2-oxo-1,4,6,6a-tetrahydropentalene-1-carboxylate?
The canonical SMILES for ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-2-oxo-1,4,6,6a-tetrahydropentalene-1-carboxylate is CCOCO[C@@H]1[C@H]2C(=CC(=O)[C@@H]2C(=O)OCC)CC1(C)C.
What is the InChIKey of ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-2-oxo-1,4,6,6a-tetrahydropentalene-1-carboxylate?
The InChIKey is OVVYFECHLLATAF-MELADBBJSA-N. The full InChI is InChI=1S/C16H24O5/c1-5-19-9-21-14-12-10(8-16(14,3)4)7-11(17)13(12)15(18)20-6-2/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14+/m0/s1.
What are the key properties of ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-2-oxo-1,4,6,6a-tetrahydropentalene-1-carboxylate?
ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-2-oxo-1,4,6,6a-tetrahydropentalene-1-carboxylate has a molecular weight of 296.36 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-2-oxo-1,4,6,6a-tetrahydropentalene-1-carboxylate is sourced from PubChem (CID 10902541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).