(6S,6aR)-6-(ethoxymethoxy)-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one

C12H18O3 — CID 101073817

IUPAC(6S,6aR)-6-(ethoxymethoxy)-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCCOCO[C@H]1CCC2=C(C)C(=O)C[C@H]21
InChIInChI=1S/C12H18O3/c1-3-14-7-15-12-5-4-9-8(2)11(13)6-10(9)12/h10,12H,3-7H2,1-2H3/t10-,12+/m1/s1
InChIKeyVMOSPTWLSFERAG-PWSUYJOCSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds4

About (6S,6aR)-6-(ethoxymethoxy)-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one

(6S,6aR)-6-(ethoxymethoxy)-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 101073817) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (6S,6aR)-6-(ethoxymethoxy)-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(6S,6aR)-6-(ethoxymethoxy)-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
PubChem CID101073817
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(6S,6aR)-6-(ethoxymethoxy)-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCCOCO[C@H]1CCC2=C(C)C(=O)C[C@H]21
InChIInChI=1S/C12H18O3/c1-3-14-7-15-12-5-4-9-8(2)11(13)6-10(9)12/h10,12H,3-7H2,1-2H3/t10-,12+/m1/s1
InChIKeyVMOSPTWLSFERAG-PWSUYJOCSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (6S,6aR)-6-(ethoxymethoxy)-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (6S,6aR)-6-(ethoxymethoxy)-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one (CID 101073817) is (6S,6aR)-6-(ethoxymethoxy)-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (6S,6aR)-6-(ethoxymethoxy)-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (6S,6aR)-6-(ethoxymethoxy)-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one is CCOCO[C@H]1CCC2=C(C)C(=O)C[C@H]21.
What is the InChIKey of (6S,6aR)-6-(ethoxymethoxy)-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is VMOSPTWLSFERAG-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-14-7-15-12-5-4-9-8(2)11(13)6-10(9)12/h10,12H,3-7H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of (6S,6aR)-6-(ethoxymethoxy)-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
(6S,6aR)-6-(ethoxymethoxy)-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 210.27 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR)-6-(ethoxymethoxy)-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 101073817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).