(3R,6R,7S,8aR)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol

C13H22O4S — CID 10061914

IUPAC(3R,6R,7S,8aR)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
SMILESCCCC[C@@H]1C=C2C[C@@H](C)OS(=O)(=O)[C@@H]2C[C@@H]1O
InChIInChI=1S/C13H22O4S/c1-3-4-5-10-7-11-6-9(2)17-18(15,16)13(11)8-12(10)14/h7,9-10,12-14H,3-6,8H2,1-2H3/t9-,10-,12+,13-/m1/s1
InChIKeyXFWXEJHXGTXVLS-VCDKRKBESA-N
MW274.38 g/mol
LogP1.99
Rot. Bonds3

About (3R,6R,7S,8aR)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol

(3R,6R,7S,8aR)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol (PubChem CID 10061914) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is (3R,6R,7S,8aR)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol.

Molecular Properties

Compound Name(3R,6R,7S,8aR)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
PubChem CID10061914
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Name(3R,6R,7S,8aR)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
SMILESCCCC[C@@H]1C=C2C[C@@H](C)OS(=O)(=O)[C@@H]2C[C@@H]1O
InChIInChI=1S/C13H22O4S/c1-3-4-5-10-7-11-6-9(2)17-18(15,16)13(11)8-12(10)14/h7,9-10,12-14H,3-6,8H2,1-2H3/t9-,10-,12+,13-/m1/s1
InChIKeyXFWXEJHXGTXVLS-VCDKRKBESA-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 (3R,6R,7S,8aR)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol with MolForge

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Launch Full Analysis

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)-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
Azane;1-hydroxy-2-(4-propan-2-ylcyclohexen-1-yl)ethanesulfonic acid
CID 173415915

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7S,8aR)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol?
The IUPAC name of (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) is (3R,6R,7S,8aR)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol.
What is the SMILES notation for (3R,6R,7S,8aR)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol?
The canonical SMILES for (3R,6R,7S,8aR)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol is CCCC[C@@H]1C=C2C[C@@H](C)OS(=O)(=O)[C@@H]2C[C@@H]1O.
What is the InChIKey of (3R,6R,7S,8aR)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol?
The InChIKey is XFWXEJHXGTXVLS-VCDKRKBESA-N. The full InChI is InChI=1S/C13H22O4S/c1-3-4-5-10-7-11-6-9(2)17-18(15,16)13(11)8-12(10)14/h7,9-10,12-14H,3-6,8H2,1-2H3/t9-,10-,12+,13-/m1/s1.
What are the key properties of (3R,6R,7S,8aR)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol?
(3R,6R,7S,8aR)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-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 (3R,6R,7S,8aR)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol is sourced from PubChem (CID 10061914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).