(3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

C12H20O4 — CID 10846963

IUPAC(3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCOCCOCO[C@H]1CC[C@@H]2C(=O)CC[C@H]12
InChIInChI=1S/C12H20O4/c1-14-6-7-15-8-16-12-5-3-9-10(12)2-4-11(9)13/h9-10,12H,2-8H2,1H3/t9-,10-,12-/m0/s1
InChIKeyRUABDCNIHYYPNG-NHCYSSNCSA-N
MW228.29 g/mol
LogP1.38
Rot. Bonds6

About (3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

(3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (PubChem CID 10846963) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
PubChem CID10846963
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCOCCOCO[C@H]1CC[C@@H]2C(=O)CC[C@H]12
InChIInChI=1S/C12H20O4/c1-14-6-7-15-8-16-12-5-3-9-10(12)2-4-11(9)13/h9-10,12H,2-8H2,1H3/t9-,10-,12-/m0/s1
InChIKeyRUABDCNIHYYPNG-NHCYSSNCSA-N
XLogP1.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The IUPAC name of (3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (CID 10846963) is (3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.
What is the SMILES notation for (3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The canonical SMILES for (3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is COCCOCO[C@H]1CC[C@@H]2C(=O)CC[C@H]12.
What is the InChIKey of (3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The InChIKey is RUABDCNIHYYPNG-NHCYSSNCSA-N. The full InChI is InChI=1S/C12H20O4/c1-14-6-7-15-8-16-12-5-3-9-10(12)2-4-11(9)13/h9-10,12H,2-8H2,1H3/t9-,10-,12-/m0/s1.
What are the key properties of (3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
(3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one has a molecular weight of 228.29 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is sourced from PubChem (CID 10846963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).