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

C12H20O4S — CID 11118809

IUPAC(3S,6R,7R)-6-methyl-1,1-dioxo-3-propyl-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol
SMILESCCC[C@H]1CC2=C(C[C@@H](O)[C@H](C)C2)S(=O)(=O)O1
InChIInChI=1S/C12H20O4S/c1-3-4-10-6-9-5-8(2)11(13)7-12(9)17(14,15)16-10/h8,10-11,13H,3-7H2,1-2H3/t8-,10+,11-/m1/s1
InChIKeyOHHARLVTSVFSDJ-DVVUODLYSA-N
MW260.35 g/mol
LogP1.95
Rot. Bonds2

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

(3S,6R,7R)-6-methyl-1,1-dioxo-3-propyl-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol (PubChem CID 11118809) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is (3S,6R,7R)-6-methyl-1,1-dioxo-3-propyl-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol.

Molecular Properties

Compound Name(3S,6R,7R)-6-methyl-1,1-dioxo-3-propyl-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol
PubChem CID11118809
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name(3S,6R,7R)-6-methyl-1,1-dioxo-3-propyl-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol
SMILESCCC[C@H]1CC2=C(C[C@@H](O)[C@H](C)C2)S(=O)(=O)O1
InChIInChI=1S/C12H20O4S/c1-3-4-10-6-9-5-8(2)11(13)7-12(9)17(14,15)16-10/h8,10-11,13H,3-7H2,1-2H3/t8-,10+,11-/m1/s1
InChIKeyOHHARLVTSVFSDJ-DVVUODLYSA-N
XLogP1.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6R,7R)-6-methyl-1,1-dioxo-3-propyl-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol?
The IUPAC name of (3S,6R,7R)-6-methyl-1,1-dioxo-3-propyl-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol (CID 11118809) is (3S,6R,7R)-6-methyl-1,1-dioxo-3-propyl-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol.
What is the SMILES notation for (3S,6R,7R)-6-methyl-1,1-dioxo-3-propyl-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol?
The canonical SMILES for (3S,6R,7R)-6-methyl-1,1-dioxo-3-propyl-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol is CCC[C@H]1CC2=C(C[C@@H](O)[C@H](C)C2)S(=O)(=O)O1.
What is the InChIKey of (3S,6R,7R)-6-methyl-1,1-dioxo-3-propyl-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol?
The InChIKey is OHHARLVTSVFSDJ-DVVUODLYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-3-4-10-6-9-5-8(2)11(13)7-12(9)17(14,15)16-10/h8,10-11,13H,3-7H2,1-2H3/t8-,10+,11-/m1/s1.
What are the key properties of (3S,6R,7R)-6-methyl-1,1-dioxo-3-propyl-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol?
(3S,6R,7R)-6-methyl-1,1-dioxo-3-propyl-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol has a molecular weight of 260.35 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7R)-6-methyl-1,1-dioxo-3-propyl-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol is sourced from PubChem (CID 11118809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).