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

C13H22O4S — CID 56935446

IUPAC(3S,6S,7R,8aS)-6-ethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol
SMILESCCC[C@H]1CC2=C[C@H](CC)[C@H](O)C[C@@H]2S(=O)(=O)O1
InChIInChI=1S/C13H22O4S/c1-3-5-11-7-10-6-9(4-2)12(14)8-13(10)18(15,16)17-11/h6,9,11-14H,3-5,7-8H2,1-2H3/t9-,11-,12+,13-/m0/s1
InChIKeyYIBRBUYQDVHVJP-SYEHKZFSSA-N
MW274.38 g/mol
LogP1.99
Rot. Bonds3

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

(3S,6S,7R,8aS)-6-ethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol (PubChem CID 56935446) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is (3S,6S,7R,8aS)-6-ethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol.

Molecular Properties

Compound Name(3S,6S,7R,8aS)-6-ethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol
PubChem CID56935446
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Name(3S,6S,7R,8aS)-6-ethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol
SMILESCCC[C@H]1CC2=C[C@H](CC)[C@H](O)C[C@@H]2S(=O)(=O)O1
InChIInChI=1S/C13H22O4S/c1-3-5-11-7-10-6-9(4-2)12(14)8-13(10)18(15,16)17-11/h6,9,11-14H,3-5,7-8H2,1-2H3/t9-,11-,12+,13-/m0/s1
InChIKeyYIBRBUYQDVHVJP-SYEHKZFSSA-N
XLogP1.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 51.99
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,6S,7R,8aS)-6-ethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol with MolForge

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Related Compounds

(4S,7R)-4-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 135039847
(3R,7R,8aR)-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 135040024
(3R,6R,7S,8aR)-6-butyl-3,8a-dimethyl-1,1-dioxo-4,6,7,8-tetrahydro-3H-2,1lambda6-benzoxathiin-7-ol
CID 9994304
(3R,6R,7S,8aR)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10061914
(3R,6R,7S,8aR)-3,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10105347
(3S,4aR,8aR)-3-tert-butyl-5-methyl-3,4,4a,7,8,8a-hexahydro-2,1lambda6-benzoxathiine 1,1-dioxide
CID 10858166
1-Hydroxy-2-(4-propan-2-ylcyclohexen-1-yl)ethanesulfonic acid
CID 20227016
Cyclohex-3-en-1-yl-(2,2-dioxooxathian-3-yl)methanol
CID 89006292
4-Hydroxy-3-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1-sulfonic acid
CID 147261937
2-hydroxy-1-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]ethanesulfonic acid
CID 162690579
6-Hydroxy-3,5-dimethylcyclohex-3-ene-1-sulfonic acid
CID 163786127
1-Hydroxy-4-methyl-1,2,4a,7,8,8a-hexahydronaphthalene-2-sulfonic acid
CID 164064516

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,8aS)-6-ethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol?
The IUPAC name of (3S,6S,7R,8aS)-6-ethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol (CID 56935446) is (3S,6S,7R,8aS)-6-ethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol.
What is the SMILES notation for (3S,6S,7R,8aS)-6-ethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol?
The canonical SMILES for (3S,6S,7R,8aS)-6-ethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol is CCC[C@H]1CC2=C[C@H](CC)[C@H](O)C[C@@H]2S(=O)(=O)O1.
What is the InChIKey of (3S,6S,7R,8aS)-6-ethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol?
The InChIKey is YIBRBUYQDVHVJP-SYEHKZFSSA-N. The full InChI is InChI=1S/C13H22O4S/c1-3-5-11-7-10-6-9(4-2)12(14)8-13(10)18(15,16)17-11/h6,9,11-14H,3-5,7-8H2,1-2H3/t9-,11-,12+,13-/m0/s1.
What are the key properties of (3S,6S,7R,8aS)-6-ethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol?
(3S,6S,7R,8aS)-6-ethyl-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 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,8aS)-6-ethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol is sourced from PubChem (CID 56935446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).