(1S,3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol

C12H22O4 — CID 102096483

IUPAC(1S,3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol
SMILESCOCCOCO[C@H]1CC[C@H]2[C@@H]1CC[C@@H]2O
InChIInChI=1S/C12H22O4/c1-14-6-7-15-8-16-12-5-3-9-10(12)2-4-11(9)13/h9-13H,2-8H2,1H3/t9-,10-,11-,12-/m0/s1
InChIKeyOKSQYZDJWWYIPG-BJDJZHNGSA-N
MW230.30 g/mol
LogP1.17
Rot. Bonds6

About (1S,3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol

(1S,3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol (PubChem CID 102096483) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (1S,3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol.

Molecular Properties

Compound Name(1S,3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol
PubChem CID102096483
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(1S,3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol
SMILESCOCCOCO[C@H]1CC[C@H]2[C@@H]1CC[C@@H]2O
InChIInChI=1S/C12H22O4/c1-14-6-7-15-8-16-12-5-3-9-10(12)2-4-11(9)13/h9-13H,2-8H2,1H3/t9-,10-,11-,12-/m0/s1
InChIKeyOKSQYZDJWWYIPG-BJDJZHNGSA-N
XLogP1.17
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.17
H-Bond Donors ≤ 51
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 (1S,3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol?
The IUPAC name of (1S,3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol (CID 102096483) is (1S,3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol.
What is the SMILES notation for (1S,3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol?
The canonical SMILES for (1S,3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol is COCCOCO[C@H]1CC[C@H]2[C@@H]1CC[C@@H]2O.
What is the InChIKey of (1S,3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol?
The InChIKey is OKSQYZDJWWYIPG-BJDJZHNGSA-N. The full InChI is InChI=1S/C12H22O4/c1-14-6-7-15-8-16-12-5-3-9-10(12)2-4-11(9)13/h9-13H,2-8H2,1H3/t9-,10-,11-,12-/m0/s1.
What are the key properties of (1S,3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol?
(1S,3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol has a molecular weight of 230.30 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol is sourced from PubChem (CID 102096483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).