1-[4-[2-hydroxyethoxy-(3-hydroxy-1-methoxybutan-2-yl)oxyphosphoryl]sulfanylbutoxy]-2,2-dimethylpropan-1-ol

C16H35O8PS — CID 146185573

IUPAC1-[4-[2-hydroxyethoxy-(3-hydroxy-1-methoxybutan-2-yl)oxyphosphoryl]sulfanylbutoxy]-2,2-dimethylpropan-1-ol
SMILESCOCC(OP(=O)(OCCO)SCCCCOC(O)C(C)(C)C)C(C)O
InChIInChI=1S/C16H35O8PS/c1-13(18)14(12-21-5)24-25(20,23-10-8-17)26-11-7-6-9-22-15(19)16(2,3)4/h13-15,17-19H,6-12H2,1-5H3
InChIKeyVJEARRGSPJYPFH-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.41
Rot. Bonds15

About 1-[4-[2-hydroxyethoxy-(3-hydroxy-1-methoxybutan-2-yl)oxyphosphoryl]sulfanylbutoxy]-2,2-dimethylpropan-1-ol

1-[4-[2-hydroxyethoxy-(3-hydroxy-1-methoxybutan-2-yl)oxyphosphoryl]sulfanylbutoxy]-2,2-dimethylpropan-1-ol (PubChem CID 146185573) has the molecular formula C16H35O8PS and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-[4-[2-hydroxyethoxy-(3-hydroxy-1-methoxybutan-2-yl)oxyphosphoryl]sulfanylbutoxy]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name1-[4-[2-hydroxyethoxy-(3-hydroxy-1-methoxybutan-2-yl)oxyphosphoryl]sulfanylbutoxy]-2,2-dimethylpropan-1-ol
PubChem CID146185573
Molecular FormulaC16H35O8PS
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Name1-[4-[2-hydroxyethoxy-(3-hydroxy-1-methoxybutan-2-yl)oxyphosphoryl]sulfanylbutoxy]-2,2-dimethylpropan-1-ol
SMILESCOCC(OP(=O)(OCCO)SCCCCOC(O)C(C)(C)C)C(C)O
InChIInChI=1S/C16H35O8PS/c1-13(18)14(12-21-5)24-25(20,23-10-8-17)26-11-7-6-9-22-15(19)16(2,3)4/h13-15,17-19H,6-12H2,1-5H3
InChIKeyVJEARRGSPJYPFH-UHFFFAOYSA-N
XLogP2.41
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[2-hydroxyethoxy-(3-hydroxy-1-methoxybutan-2-yl)oxyphosphoryl]sulfanylbutoxy]-2,2-dimethylpropan-1-ol with MolForge

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Related Compounds

2-[2-[2-(2,2-dimethylpropoxy)phenyl]ethylsulfanyl-(2-hydroxyethoxy)phosphoryl]oxy-3-methoxypropan-1-ol
CID 146185577
2-amino-1-(2-dimethoxyphosphorylsulfanylethoxy)-2-methylpropan-1-ol
CID 170089207
1-[decylsulfanyl(dodecoxy)phosphoryl]oxydodecane
CID 88718866
1-[decoxy(octylsulfanyl)phosphoryl]oxydecane
CID 88718944
1-[butylsulfanyl(hexoxy)phosphoryl]oxyhexane
CID 170848700
lanthanum;2-methoxyethanol;propan-2-ol
CID 161158701
1-(2-aminoethoxy)-2,2-dimethylpropan-1-ol
CID 123688713
2-[3-methylbutan-2-yloxy(propan-2-yloxy)phosphoryl]sulfanylethyl 2-amino-2-methylpropanoate
CID 134232882
5-(3-methylbutan-2-yloxy)pentan-1-ol
CID 58556716
propan-2-yl 9-propan-2-yloxynonyl hydrogen phosphate
CID 90328876
2-(4-methoxybutylsulfanyl)propan-1-ol
CID 115687888
2-tert-butyl-5-methoxy-3-methylpentan-1-ol
CID 116500263

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxyethoxy-(3-hydroxy-1-methoxybutan-2-yl)oxyphosphoryl]sulfanylbutoxy]-2,2-dimethylpropan-1-ol?
The IUPAC name of 1-[4-[2-hydroxyethoxy-(3-hydroxy-1-methoxybutan-2-yl)oxyphosphoryl]sulfanylbutoxy]-2,2-dimethylpropan-1-ol (CID 146185573) is 1-[4-[2-hydroxyethoxy-(3-hydroxy-1-methoxybutan-2-yl)oxyphosphoryl]sulfanylbutoxy]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 1-[4-[2-hydroxyethoxy-(3-hydroxy-1-methoxybutan-2-yl)oxyphosphoryl]sulfanylbutoxy]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 1-[4-[2-hydroxyethoxy-(3-hydroxy-1-methoxybutan-2-yl)oxyphosphoryl]sulfanylbutoxy]-2,2-dimethylpropan-1-ol is COCC(OP(=O)(OCCO)SCCCCOC(O)C(C)(C)C)C(C)O.
What is the InChIKey of 1-[4-[2-hydroxyethoxy-(3-hydroxy-1-methoxybutan-2-yl)oxyphosphoryl]sulfanylbutoxy]-2,2-dimethylpropan-1-ol?
The InChIKey is VJEARRGSPJYPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O8PS/c1-13(18)14(12-21-5)24-25(20,23-10-8-17)26-11-7-6-9-22-15(19)16(2,3)4/h13-15,17-19H,6-12H2,1-5H3.
What are the key properties of 1-[4-[2-hydroxyethoxy-(3-hydroxy-1-methoxybutan-2-yl)oxyphosphoryl]sulfanylbutoxy]-2,2-dimethylpropan-1-ol?
1-[4-[2-hydroxyethoxy-(3-hydroxy-1-methoxybutan-2-yl)oxyphosphoryl]sulfanylbutoxy]-2,2-dimethylpropan-1-ol has a molecular weight of 418.49 g/mol, XLogP of 2.41, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxyethoxy-(3-hydroxy-1-methoxybutan-2-yl)oxyphosphoryl]sulfanylbutoxy]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 146185573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).