[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methyl hydrogen sulfate

C18H30O7S — CID 89274384

IUPAC[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methyl hydrogen sulfate
SMILESC[C@@]1(C2CC3CCCC(C3)C2)OOC2(CCC(COS(=O)(=O)O)CC2)O1
InChIInChI=1S/C18H30O7S/c1-17(16-10-14-3-2-4-15(9-14)11-16)23-18(25-24-17)7-5-13(6-8-18)12-22-26(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)/t13?,14?,15?,16?,17-,18?/m0/s1
InChIKeyKWABAQVILKNXPF-NFSPANSCSA-N
MW390.50 g/mol
LogP3.60
Rot. Bonds4

About [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methyl hydrogen sulfate

[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methyl hydrogen sulfate (PubChem CID 89274384) has the molecular formula C18H30O7S and a molecular weight of 390.50 g/mol. Its IUPAC name is [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methyl hydrogen sulfate
PubChem CID89274384
Molecular FormulaC18H30O7S
Molecular Weight390.50 g/mol
Exact Mass390.17
IUPAC Name[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methyl hydrogen sulfate
SMILESC[C@@]1(C2CC3CCCC(C3)C2)OOC2(CCC(COS(=O)(=O)O)CC2)O1
InChIInChI=1S/C18H30O7S/c1-17(16-10-14-3-2-4-15(9-14)11-16)23-18(25-24-17)7-5-13(6-8-18)12-22-26(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)/t13?,14?,15?,16?,17-,18?/m0/s1
InChIKeyKWABAQVILKNXPF-NFSPANSCSA-N
XLogP3.60
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methyl hydrogen sulfate?
The IUPAC name of [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methyl hydrogen sulfate (CID 89274384) is [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methyl hydrogen sulfate.
What is the SMILES notation for [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methyl hydrogen sulfate?
The canonical SMILES for [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methyl hydrogen sulfate is C[C@@]1(C2CC3CCCC(C3)C2)OOC2(CCC(COS(=O)(=O)O)CC2)O1.
What is the InChIKey of [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methyl hydrogen sulfate?
The InChIKey is KWABAQVILKNXPF-NFSPANSCSA-N. The full InChI is InChI=1S/C18H30O7S/c1-17(16-10-14-3-2-4-15(9-14)11-16)23-18(25-24-17)7-5-13(6-8-18)12-22-26(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)/t13?,14?,15?,16?,17-,18?/m0/s1.
What are the key properties of [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methyl hydrogen sulfate?
[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methyl hydrogen sulfate has a molecular weight of 390.50 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methyl hydrogen sulfate is sourced from PubChem (CID 89274384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).