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

C11H16O3 — CID 11229356

IUPAC(6S,6aR)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCCOCO[C@H]1CCC2=CC(=O)C[C@H]21
InChIInChI=1S/C11H16O3/c1-2-13-7-14-11-4-3-8-5-9(12)6-10(8)11/h5,10-11H,2-4,6-7H2,1H3/t10-,11+/m1/s1
InChIKeyYWHYCEMDOVPDTM-MNOVXSKESA-N
MW196.25 g/mol
LogP1.67
Rot. Bonds4

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

(6S,6aR)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 11229356) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (6S,6aR)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(6S,6aR)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one
PubChem CID11229356
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(6S,6aR)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCCOCO[C@H]1CCC2=CC(=O)C[C@H]21
InChIInChI=1S/C11H16O3/c1-2-13-7-14-11-4-3-8-5-9(12)6-10(8)11/h5,10-11H,2-4,6-7H2,1H3/t10-,11+/m1/s1
InChIKeyYWHYCEMDOVPDTM-MNOVXSKESA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.67
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'}

Analyze (6S,6aR)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S,6aR)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (6S,6aR)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one (CID 11229356) is (6S,6aR)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (6S,6aR)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (6S,6aR)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one is CCOCO[C@H]1CCC2=CC(=O)C[C@H]21.
What is the InChIKey of (6S,6aR)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is YWHYCEMDOVPDTM-MNOVXSKESA-N. The full InChI is InChI=1S/C11H16O3/c1-2-13-7-14-11-4-3-8-5-9(12)6-10(8)11/h5,10-11H,2-4,6-7H2,1H3/t10-,11+/m1/s1.
What are the key properties of (6S,6aR)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
(6S,6aR)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.67, 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)-4,5,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 11229356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).