(4S,7R)-4-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol

C9H14O4S — CID 135039847

IUPAC(4S,7R)-4-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol
SMILESC[C@@H]1COS(=O)(=O)C2=C1CC[C@@H](O)C2
InChIInChI=1S/C9H14O4S/c1-6-5-13-14(11,12)9-4-7(10)2-3-8(6)9/h6-7,10H,2-5H2,1H3/t6-,7-/m1/s1
InChIKeyMHHXOLDAKPJCCP-RNFRBKRXSA-N
MW218.27 g/mol
LogP0.78
Rot. Bonds

About (4S,7R)-4-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol

(4S,7R)-4-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol (PubChem CID 135039847) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is (4S,7R)-4-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol.

Molecular Properties

Compound Name(4S,7R)-4-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol
PubChem CID135039847
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name(4S,7R)-4-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol
SMILESC[C@@H]1COS(=O)(=O)C2=C1CC[C@@H](O)C2
InChIInChI=1S/C9H14O4S/c1-6-5-13-14(11,12)9-4-7(10)2-3-8(6)9/h6-7,10H,2-5H2,1H3/t6-,7-/m1/s1
InChIKeyMHHXOLDAKPJCCP-RNFRBKRXSA-N
XLogP0.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol?
The IUPAC name of (4S,7R)-4-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol (CID 135039847) is (4S,7R)-4-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol.
What is the SMILES notation for (4S,7R)-4-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol?
The canonical SMILES for (4S,7R)-4-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol is C[C@@H]1COS(=O)(=O)C2=C1CC[C@@H](O)C2.
What is the InChIKey of (4S,7R)-4-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol?
The InChIKey is MHHXOLDAKPJCCP-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H14O4S/c1-6-5-13-14(11,12)9-4-7(10)2-3-8(6)9/h6-7,10H,2-5H2,1H3/t6-,7-/m1/s1.
What are the key properties of (4S,7R)-4-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol?
(4S,7R)-4-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol has a molecular weight of 218.27 g/mol, XLogP of 0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-4-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol is sourced from PubChem (CID 135039847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).