1-ethoxy-4-(1-ethoxy-2-hydroxy-3-methoxypentoxy)-3-methoxy-1-phenylsulfanylpentan-2-ol

C22H38O7S — CID 89390664

IUPAC1-ethoxy-4-(1-ethoxy-2-hydroxy-3-methoxypentoxy)-3-methoxy-1-phenylsulfanylpentan-2-ol
SMILESCCOC(OC(C)C(OC)C(O)C(OCC)Sc1ccccc1)C(O)C(CC)OC
InChIInChI=1S/C22H38O7S/c1-7-17(25-5)18(23)21(27-8-2)29-15(4)20(26-6)19(24)22(28-9-3)30-16-13-11-10-12-14-16/h10-15,17-24H,7-9H2,1-6H3
InChIKeyRVHZWRODPUDGAR-UHFFFAOYSA-N
MW446.61 g/mol
LogP3.07
Rot. Bonds16

About 1-ethoxy-4-(1-ethoxy-2-hydroxy-3-methoxypentoxy)-3-methoxy-1-phenylsulfanylpentan-2-ol

1-ethoxy-4-(1-ethoxy-2-hydroxy-3-methoxypentoxy)-3-methoxy-1-phenylsulfanylpentan-2-ol (PubChem CID 89390664) has the molecular formula C22H38O7S and a molecular weight of 446.61 g/mol. Its IUPAC name is 1-ethoxy-4-(1-ethoxy-2-hydroxy-3-methoxypentoxy)-3-methoxy-1-phenylsulfanylpentan-2-ol.

Molecular Properties

Compound Name1-ethoxy-4-(1-ethoxy-2-hydroxy-3-methoxypentoxy)-3-methoxy-1-phenylsulfanylpentan-2-ol
PubChem CID89390664
Molecular FormulaC22H38O7S
Molecular Weight446.61 g/mol
Exact Mass446.23
IUPAC Name1-ethoxy-4-(1-ethoxy-2-hydroxy-3-methoxypentoxy)-3-methoxy-1-phenylsulfanylpentan-2-ol
SMILESCCOC(OC(C)C(OC)C(O)C(OCC)Sc1ccccc1)C(O)C(CC)OC
InChIInChI=1S/C22H38O7S/c1-7-17(25-5)18(23)21(27-8-2)29-15(4)20(26-6)19(24)22(28-9-3)30-16-13-11-10-12-14-16/h10-15,17-24H,7-9H2,1-6H3
InChIKeyRVHZWRODPUDGAR-UHFFFAOYSA-N
XLogP3.07
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-ethoxy-4-(1-ethoxy-2-hydroxy-3-methoxypentoxy)-3-methoxy-1-phenylsulfanylpentan-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 1-ethoxy-4-(1-ethoxy-2-hydroxy-3-methoxypentoxy)-3-methoxy-1-phenylsulfanylpentan-2-ol?
The IUPAC name of 1-ethoxy-4-(1-ethoxy-2-hydroxy-3-methoxypentoxy)-3-methoxy-1-phenylsulfanylpentan-2-ol (CID 89390664) is 1-ethoxy-4-(1-ethoxy-2-hydroxy-3-methoxypentoxy)-3-methoxy-1-phenylsulfanylpentan-2-ol.
What is the SMILES notation for 1-ethoxy-4-(1-ethoxy-2-hydroxy-3-methoxypentoxy)-3-methoxy-1-phenylsulfanylpentan-2-ol?
The canonical SMILES for 1-ethoxy-4-(1-ethoxy-2-hydroxy-3-methoxypentoxy)-3-methoxy-1-phenylsulfanylpentan-2-ol is CCOC(OC(C)C(OC)C(O)C(OCC)Sc1ccccc1)C(O)C(CC)OC.
What is the InChIKey of 1-ethoxy-4-(1-ethoxy-2-hydroxy-3-methoxypentoxy)-3-methoxy-1-phenylsulfanylpentan-2-ol?
The InChIKey is RVHZWRODPUDGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O7S/c1-7-17(25-5)18(23)21(27-8-2)29-15(4)20(26-6)19(24)22(28-9-3)30-16-13-11-10-12-14-16/h10-15,17-24H,7-9H2,1-6H3.
What are the key properties of 1-ethoxy-4-(1-ethoxy-2-hydroxy-3-methoxypentoxy)-3-methoxy-1-phenylsulfanylpentan-2-ol?
1-ethoxy-4-(1-ethoxy-2-hydroxy-3-methoxypentoxy)-3-methoxy-1-phenylsulfanylpentan-2-ol has a molecular weight of 446.61 g/mol, XLogP of 3.07, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-(1-ethoxy-2-hydroxy-3-methoxypentoxy)-3-methoxy-1-phenylsulfanylpentan-2-ol is sourced from PubChem (CID 89390664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).