8-[(4R,5R)-5-octyl-2,2-dipropyl-1,3-dioxolan-4-yl]octyl hydrogen sulfate

C25H50O6S — CID 15646327

IUPAC8-[(4R,5R)-5-octyl-2,2-dipropyl-1,3-dioxolan-4-yl]octyl hydrogen sulfate
SMILESCCCCCCCC[C@H]1OC(CCC)(CCC)O[C@@H]1CCCCCCCCOS(=O)(=O)O
InChIInChI=1S/C25H50O6S/c1-4-7-8-9-12-15-18-23-24(31-25(30-23,20-5-2)21-6-3)19-16-13-10-11-14-17-22-29-32(26,27)28/h23-24H,4-22H2,1-3H3,(H,26,27,28)/t23-,24-/m1/s1
InChIKeyNMQWUIKAWLGXQU-DNQXCXABSA-N
MW478.74 g/mol
LogP7.37
Rot. Bonds21

About 8-[(4R,5R)-5-octyl-2,2-dipropyl-1,3-dioxolan-4-yl]octyl hydrogen sulfate

8-[(4R,5R)-5-octyl-2,2-dipropyl-1,3-dioxolan-4-yl]octyl hydrogen sulfate (PubChem CID 15646327) has the molecular formula C25H50O6S and a molecular weight of 478.74 g/mol. Its IUPAC name is 8-[(4R,5R)-5-octyl-2,2-dipropyl-1,3-dioxolan-4-yl]octyl hydrogen sulfate.

Molecular Properties

Compound Name8-[(4R,5R)-5-octyl-2,2-dipropyl-1,3-dioxolan-4-yl]octyl hydrogen sulfate
PubChem CID15646327
Molecular FormulaC25H50O6S
Molecular Weight478.74 g/mol
Exact Mass478.33
IUPAC Name8-[(4R,5R)-5-octyl-2,2-dipropyl-1,3-dioxolan-4-yl]octyl hydrogen sulfate
SMILESCCCCCCCC[C@H]1OC(CCC)(CCC)O[C@@H]1CCCCCCCCOS(=O)(=O)O
InChIInChI=1S/C25H50O6S/c1-4-7-8-9-12-15-18-23-24(31-25(30-23,20-5-2)21-6-3)19-16-13-10-11-14-17-22-29-32(26,27)28/h23-24H,4-22H2,1-3H3,(H,26,27,28)/t23-,24-/m1/s1
InChIKeyNMQWUIKAWLGXQU-DNQXCXABSA-N
XLogP7.37
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.74
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
tridecyl hydrogen sulfate;hydrate
CID 88668618
alumane;octadecyl hydrogen sulfate
CID 175420064
magnesium icosyl hydrogen sulfate
CID 21125099
azanium decyl hydrogen sulfate
CID 21115891
CID 170845374
CID 170845374
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135
butyl hydrogen sulfate;heptane
CID 175360663
sodium;dodecyl hydrogen sulfate;tetradecyl sulfate
CID 88620234
disodium;dodecyl hydrogen sulfate;dodecyl sulfate
CID 173417814

Frequently Asked Questions

What is the IUPAC name of 8-[(4R,5R)-5-octyl-2,2-dipropyl-1,3-dioxolan-4-yl]octyl hydrogen sulfate?
The IUPAC name of 8-[(4R,5R)-5-octyl-2,2-dipropyl-1,3-dioxolan-4-yl]octyl hydrogen sulfate (CID 15646327) is 8-[(4R,5R)-5-octyl-2,2-dipropyl-1,3-dioxolan-4-yl]octyl hydrogen sulfate.
What is the SMILES notation for 8-[(4R,5R)-5-octyl-2,2-dipropyl-1,3-dioxolan-4-yl]octyl hydrogen sulfate?
The canonical SMILES for 8-[(4R,5R)-5-octyl-2,2-dipropyl-1,3-dioxolan-4-yl]octyl hydrogen sulfate is CCCCCCCC[C@H]1OC(CCC)(CCC)O[C@@H]1CCCCCCCCOS(=O)(=O)O.
What is the InChIKey of 8-[(4R,5R)-5-octyl-2,2-dipropyl-1,3-dioxolan-4-yl]octyl hydrogen sulfate?
The InChIKey is NMQWUIKAWLGXQU-DNQXCXABSA-N. The full InChI is InChI=1S/C25H50O6S/c1-4-7-8-9-12-15-18-23-24(31-25(30-23,20-5-2)21-6-3)19-16-13-10-11-14-17-22-29-32(26,27)28/h23-24H,4-22H2,1-3H3,(H,26,27,28)/t23-,24-/m1/s1.
What are the key properties of 8-[(4R,5R)-5-octyl-2,2-dipropyl-1,3-dioxolan-4-yl]octyl hydrogen sulfate?
8-[(4R,5R)-5-octyl-2,2-dipropyl-1,3-dioxolan-4-yl]octyl hydrogen sulfate has a molecular weight of 478.74 g/mol, XLogP of 7.37, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4R,5R)-5-octyl-2,2-dipropyl-1,3-dioxolan-4-yl]octyl hydrogen sulfate is sourced from PubChem (CID 15646327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).