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

C13H22O4S — CID 11601514

IUPAC(3S,4R,6S,7R)-4,6-dimethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol
SMILESCCC[C@@H]1OS(=O)(=O)C2C[C@@H](O)[C@@H](C)C=C2[C@H]1C
InChIInChI=1S/C13H22O4S/c1-4-5-12-9(3)10-6-8(2)11(14)7-13(10)18(15,16)17-12/h6,8-9,11-14H,4-5,7H2,1-3H3/t8-,9+,11+,12-,13?/m0/s1
InChIKeyBCLUQZNGGQJMKV-NQQOIHORSA-N
MW274.38 g/mol
LogP1.85
Rot. Bonds2

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

(3S,4R,6S,7R)-4,6-dimethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol (PubChem CID 11601514) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is (3S,4R,6S,7R)-4,6-dimethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol.

Molecular Properties

Compound Name(3S,4R,6S,7R)-4,6-dimethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol
PubChem CID11601514
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Name(3S,4R,6S,7R)-4,6-dimethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol
SMILESCCC[C@@H]1OS(=O)(=O)C2C[C@@H](O)[C@@H](C)C=C2[C@H]1C
InChIInChI=1S/C13H22O4S/c1-4-5-12-9(3)10-6-8(2)11(14)7-13(10)18(15,16)17-12/h6,8-9,11-14H,4-5,7H2,1-3H3/t8-,9+,11+,12-,13?/m0/s1
InChIKeyBCLUQZNGGQJMKV-NQQOIHORSA-N
XLogP1.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S,7R)-4,6-dimethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol?
The IUPAC name of (3S,4R,6S,7R)-4,6-dimethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol (CID 11601514) is (3S,4R,6S,7R)-4,6-dimethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol.
What is the SMILES notation for (3S,4R,6S,7R)-4,6-dimethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol?
The canonical SMILES for (3S,4R,6S,7R)-4,6-dimethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol is CCC[C@@H]1OS(=O)(=O)C2C[C@@H](O)[C@@H](C)C=C2[C@H]1C.
What is the InChIKey of (3S,4R,6S,7R)-4,6-dimethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol?
The InChIKey is BCLUQZNGGQJMKV-NQQOIHORSA-N. The full InChI is InChI=1S/C13H22O4S/c1-4-5-12-9(3)10-6-8(2)11(14)7-13(10)18(15,16)17-12/h6,8-9,11-14H,4-5,7H2,1-3H3/t8-,9+,11+,12-,13?/m0/s1.
What are the key properties of (3S,4R,6S,7R)-4,6-dimethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol?
(3S,4R,6S,7R)-4,6-dimethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol has a molecular weight of 274.38 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S,7R)-4,6-dimethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol is sourced from PubChem (CID 11601514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).