[(1S,3aS,4R,8aS)-1,4-dihydroxy-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-yl]methanesulfonic acid

C15H26O5S — CID 163012453

IUPAC[(1S,3aS,4R,8aS)-1,4-dihydroxy-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-yl]methanesulfonic acid
SMILESCC(C)C1=C[C@H]2[C@H](CC[C@]2(C)O)[C@@](O)(CS(=O)(=O)O)CC1
InChIInChI=1S/C15H26O5S/c1-10(2)11-4-7-15(17,9-21(18,19)20)12-5-6-14(3,16)13(12)8-11/h8,10,12-13,16-17H,4-7,9H2,1-3H3,(H,18,19,20)/t12-,13-,14-,15-/m0/s1
InChIKeyATJUNJLOOOPBEA-AJNGGQMLSA-N
MW318.44 g/mol
LogP1.76
Rot. Bonds3

About [(1S,3aS,4R,8aS)-1,4-dihydroxy-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-yl]methanesulfonic acid

[(1S,3aS,4R,8aS)-1,4-dihydroxy-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-yl]methanesulfonic acid (PubChem CID 163012453) has the molecular formula C15H26O5S and a molecular weight of 318.44 g/mol. Its IUPAC name is [(1S,3aS,4R,8aS)-1,4-dihydroxy-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(1S,3aS,4R,8aS)-1,4-dihydroxy-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-yl]methanesulfonic acid
PubChem CID163012453
Molecular FormulaC15H26O5S
Molecular Weight318.44 g/mol
Exact Mass318.15
IUPAC Name[(1S,3aS,4R,8aS)-1,4-dihydroxy-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-yl]methanesulfonic acid
SMILESCC(C)C1=C[C@H]2[C@H](CC[C@]2(C)O)[C@@](O)(CS(=O)(=O)O)CC1
InChIInChI=1S/C15H26O5S/c1-10(2)11-4-7-15(17,9-21(18,19)20)12-5-6-14(3,16)13(12)8-11/h8,10,12-13,16-17H,4-7,9H2,1-3H3,(H,18,19,20)/t12-,13-,14-,15-/m0/s1
InChIKeyATJUNJLOOOPBEA-AJNGGQMLSA-N
XLogP1.76
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,4R,8aS)-1,4-dihydroxy-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-yl]methanesulfonic acid?
The IUPAC name of [(1S,3aS,4R,8aS)-1,4-dihydroxy-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-yl]methanesulfonic acid (CID 163012453) is [(1S,3aS,4R,8aS)-1,4-dihydroxy-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-yl]methanesulfonic acid.
What is the SMILES notation for [(1S,3aS,4R,8aS)-1,4-dihydroxy-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-yl]methanesulfonic acid?
The canonical SMILES for [(1S,3aS,4R,8aS)-1,4-dihydroxy-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-yl]methanesulfonic acid is CC(C)C1=C[C@H]2[C@H](CC[C@]2(C)O)[C@@](O)(CS(=O)(=O)O)CC1.
What is the InChIKey of [(1S,3aS,4R,8aS)-1,4-dihydroxy-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-yl]methanesulfonic acid?
The InChIKey is ATJUNJLOOOPBEA-AJNGGQMLSA-N. The full InChI is InChI=1S/C15H26O5S/c1-10(2)11-4-7-15(17,9-21(18,19)20)12-5-6-14(3,16)13(12)8-11/h8,10,12-13,16-17H,4-7,9H2,1-3H3,(H,18,19,20)/t12-,13-,14-,15-/m0/s1.
What are the key properties of [(1S,3aS,4R,8aS)-1,4-dihydroxy-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-yl]methanesulfonic acid?
[(1S,3aS,4R,8aS)-1,4-dihydroxy-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-yl]methanesulfonic acid has a molecular weight of 318.44 g/mol, XLogP of 1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,4R,8aS)-1,4-dihydroxy-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-yl]methanesulfonic acid is sourced from PubChem (CID 163012453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).