[(2R)-2-[(3S,3aS,5R,8R,8aS)-8,8a-dihydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]-2-hydroxypropyl] hydrogen sulfate

C15H28O7S — CID 163035820

IUPAC[(2R)-2-[(3S,3aS,5R,8R,8aS)-8,8a-dihydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]-2-hydroxypropyl] hydrogen sulfate
SMILESC[C@H]1CC[C@]2(O)[C@H]1C[C@H]([C@@](C)(O)COS(=O)(=O)O)CC[C@@]2(C)O
InChIInChI=1S/C15H28O7S/c1-10-4-7-15(18)12(10)8-11(5-6-14(15,3)17)13(2,16)9-22-23(19,20)21/h10-12,16-18H,4-9H2,1-3H3,(H,19,20,21)/t10-,11+,12-,13-,14+,15-/m0/s1
InChIKeyWGZJGSMZQTWTSO-HGPDSQILSA-N
MW352.45 g/mol
LogP0.89
Rot. Bonds4

About [(2R)-2-[(3S,3aS,5R,8R,8aS)-8,8a-dihydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]-2-hydroxypropyl] hydrogen sulfate

[(2R)-2-[(3S,3aS,5R,8R,8aS)-8,8a-dihydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]-2-hydroxypropyl] hydrogen sulfate (PubChem CID 163035820) has the molecular formula C15H28O7S and a molecular weight of 352.45 g/mol. Its IUPAC name is [(2R)-2-[(3S,3aS,5R,8R,8aS)-8,8a-dihydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]-2-hydroxypropyl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R)-2-[(3S,3aS,5R,8R,8aS)-8,8a-dihydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]-2-hydroxypropyl] hydrogen sulfate
PubChem CID163035820
Molecular FormulaC15H28O7S
Molecular Weight352.45 g/mol
Exact Mass352.16
IUPAC Name[(2R)-2-[(3S,3aS,5R,8R,8aS)-8,8a-dihydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]-2-hydroxypropyl] hydrogen sulfate
SMILESC[C@H]1CC[C@]2(O)[C@H]1C[C@H]([C@@](C)(O)COS(=O)(=O)O)CC[C@@]2(C)O
InChIInChI=1S/C15H28O7S/c1-10-4-7-15(18)12(10)8-11(5-6-14(15,3)17)13(2,16)9-22-23(19,20)21/h10-12,16-18H,4-9H2,1-3H3,(H,19,20,21)/t10-,11+,12-,13-,14+,15-/m0/s1
InChIKeyWGZJGSMZQTWTSO-HGPDSQILSA-N
XLogP0.89
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(3S,3aS,5R,8R,8aS)-8,8a-dihydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]-2-hydroxypropyl] hydrogen sulfate with MolForge

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Related Compounds

(1aR,4S,4aS,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol
CID 15275582
1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol
CID 4137034
2-[(2R,4aR,8S,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propan-2-ol
CID 44559303
(2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate
CID 18459347
(1S,2S,4S)-4-[(2R)-1,2-dihydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol
CID 101151712
(1S,2S,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
CID 100915935
(1R,2R,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
CID 10774556
2,2,4,4-tetramethylpentyl hydrogen sulfate
CID 121371300
7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 162870708
(1S,3S,3aS,5R,8R,8aS)-5-(1,2-dihydroxypropan-2-yl)-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-1,8-diol
CID 139584522
2-hydroxypropan-2-yl hydrogen sulfate
CID 57168677
potassium [3-sulfooxy-2,2-bis(sulfooxymethyl)propyl] sulfate
CID 168867676

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3S,3aS,5R,8R,8aS)-8,8a-dihydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]-2-hydroxypropyl] hydrogen sulfate?
The IUPAC name of [(2R)-2-[(3S,3aS,5R,8R,8aS)-8,8a-dihydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]-2-hydroxypropyl] hydrogen sulfate (CID 163035820) is [(2R)-2-[(3S,3aS,5R,8R,8aS)-8,8a-dihydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]-2-hydroxypropyl] hydrogen sulfate.
What is the SMILES notation for [(2R)-2-[(3S,3aS,5R,8R,8aS)-8,8a-dihydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]-2-hydroxypropyl] hydrogen sulfate?
The canonical SMILES for [(2R)-2-[(3S,3aS,5R,8R,8aS)-8,8a-dihydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]-2-hydroxypropyl] hydrogen sulfate is C[C@H]1CC[C@]2(O)[C@H]1C[C@H]([C@@](C)(O)COS(=O)(=O)O)CC[C@@]2(C)O.
What is the InChIKey of [(2R)-2-[(3S,3aS,5R,8R,8aS)-8,8a-dihydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]-2-hydroxypropyl] hydrogen sulfate?
The InChIKey is WGZJGSMZQTWTSO-HGPDSQILSA-N. The full InChI is InChI=1S/C15H28O7S/c1-10-4-7-15(18)12(10)8-11(5-6-14(15,3)17)13(2,16)9-22-23(19,20)21/h10-12,16-18H,4-9H2,1-3H3,(H,19,20,21)/t10-,11+,12-,13-,14+,15-/m0/s1.
What are the key properties of [(2R)-2-[(3S,3aS,5R,8R,8aS)-8,8a-dihydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]-2-hydroxypropyl] hydrogen sulfate?
[(2R)-2-[(3S,3aS,5R,8R,8aS)-8,8a-dihydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]-2-hydroxypropyl] hydrogen sulfate has a molecular weight of 352.45 g/mol, XLogP of 0.89, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3S,3aS,5R,8R,8aS)-8,8a-dihydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]-2-hydroxypropyl] hydrogen sulfate is sourced from PubChem (CID 163035820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).