(1R,2R,3aR,6aS)-5-[2-(2-hydroxyethoxy)ethyl]-1-(1-hydroxy-8-methoxyoct-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C21H36O5 — CID 67770183

IUPAC(1R,2R,3aR,6aS)-5-[2-(2-hydroxyethoxy)ethyl]-1-(1-hydroxy-8-methoxyoct-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCOCCCCCCC=C(O)[C@@H]1[C@@H]2C=C(CCOCCO)C[C@@H]2C[C@H]1O
InChIInChI=1S/C21H36O5/c1-25-10-6-4-2-3-5-7-19(23)21-18-14-16(8-11-26-12-9-22)13-17(18)15-20(21)24/h7,14,17-18,20-24H,2-6,8-13,15H2,1H3/t17-,18-,20-,21+/m1/s1
InChIKeyUTPZJVXBWOQSNL-UKAVVXHISA-N
MW368.51 g/mol
LogP3.37
Rot. Bonds13

About (1R,2R,3aR,6aS)-5-[2-(2-hydroxyethoxy)ethyl]-1-(1-hydroxy-8-methoxyoct-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(1R,2R,3aR,6aS)-5-[2-(2-hydroxyethoxy)ethyl]-1-(1-hydroxy-8-methoxyoct-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 67770183) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is (1R,2R,3aR,6aS)-5-[2-(2-hydroxyethoxy)ethyl]-1-(1-hydroxy-8-methoxyoct-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(1R,2R,3aR,6aS)-5-[2-(2-hydroxyethoxy)ethyl]-1-(1-hydroxy-8-methoxyoct-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID67770183
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name(1R,2R,3aR,6aS)-5-[2-(2-hydroxyethoxy)ethyl]-1-(1-hydroxy-8-methoxyoct-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCOCCCCCCC=C(O)[C@@H]1[C@@H]2C=C(CCOCCO)C[C@@H]2C[C@H]1O
InChIInChI=1S/C21H36O5/c1-25-10-6-4-2-3-5-7-19(23)21-18-14-16(8-11-26-12-9-22)13-17(18)15-20(21)24/h7,14,17-18,20-24H,2-6,8-13,15H2,1H3/t17-,18-,20-,21+/m1/s1
InChIKeyUTPZJVXBWOQSNL-UKAVVXHISA-N
XLogP3.37
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,3aR,6aS)-5-[2-(2-hydroxyethoxy)ethyl]-1-(1-hydroxy-8-methoxyoct-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol 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 (1R,2R,3aR,6aS)-5-[2-(2-hydroxyethoxy)ethyl]-1-(1-hydroxy-8-methoxyoct-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (1R,2R,3aR,6aS)-5-[2-(2-hydroxyethoxy)ethyl]-1-(1-hydroxy-8-methoxyoct-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 67770183) is (1R,2R,3aR,6aS)-5-[2-(2-hydroxyethoxy)ethyl]-1-(1-hydroxy-8-methoxyoct-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (1R,2R,3aR,6aS)-5-[2-(2-hydroxyethoxy)ethyl]-1-(1-hydroxy-8-methoxyoct-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (1R,2R,3aR,6aS)-5-[2-(2-hydroxyethoxy)ethyl]-1-(1-hydroxy-8-methoxyoct-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol is COCCCCCCC=C(O)[C@@H]1[C@@H]2C=C(CCOCCO)C[C@@H]2C[C@H]1O.
What is the InChIKey of (1R,2R,3aR,6aS)-5-[2-(2-hydroxyethoxy)ethyl]-1-(1-hydroxy-8-methoxyoct-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is UTPZJVXBWOQSNL-UKAVVXHISA-N. The full InChI is InChI=1S/C21H36O5/c1-25-10-6-4-2-3-5-7-19(23)21-18-14-16(8-11-26-12-9-22)13-17(18)15-20(21)24/h7,14,17-18,20-24H,2-6,8-13,15H2,1H3/t17-,18-,20-,21+/m1/s1.
What are the key properties of (1R,2R,3aR,6aS)-5-[2-(2-hydroxyethoxy)ethyl]-1-(1-hydroxy-8-methoxyoct-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(1R,2R,3aR,6aS)-5-[2-(2-hydroxyethoxy)ethyl]-1-(1-hydroxy-8-methoxyoct-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 368.51 g/mol, XLogP of 3.37, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aR,6aS)-5-[2-(2-hydroxyethoxy)ethyl]-1-(1-hydroxy-8-methoxyoct-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 67770183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).