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

C13H22O4S — CID 10378911

IUPAC(3R,6R,7S)-6-butyl-3-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol
SMILESCCCC[C@@H]1CC2=C(C[C@@H]1O)S(=O)(=O)O[C@H](C)C2
InChIInChI=1S/C13H22O4S/c1-3-4-5-10-7-11-6-9(2)17-18(15,16)13(11)8-12(10)14/h9-10,12,14H,3-8H2,1-2H3/t9-,10-,12+/m1/s1
InChIKeyAXNWPZPNSYLQQY-FOGDFJRCSA-N
MW274.38 g/mol
LogP2.34
Rot. Bonds3

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

(3R,6R,7S)-6-butyl-3-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol (PubChem CID 10378911) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is (3R,6R,7S)-6-butyl-3-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol.

Molecular Properties

Compound Name(3R,6R,7S)-6-butyl-3-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol
PubChem CID10378911
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Name(3R,6R,7S)-6-butyl-3-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol
SMILESCCCC[C@@H]1CC2=C(C[C@@H]1O)S(=O)(=O)O[C@H](C)C2
InChIInChI=1S/C13H22O4S/c1-3-4-5-10-7-11-6-9(2)17-18(15,16)13(11)8-12(10)14/h9-10,12,14H,3-8H2,1-2H3/t9-,10-,12+/m1/s1
InChIKeyAXNWPZPNSYLQQY-FOGDFJRCSA-N
XLogP2.34
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 ≤ 52.34
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 (3R,6R,7S)-6-butyl-3-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol?
The IUPAC name of (3R,6R,7S)-6-butyl-3-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol (CID 10378911) is (3R,6R,7S)-6-butyl-3-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol.
What is the SMILES notation for (3R,6R,7S)-6-butyl-3-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol?
The canonical SMILES for (3R,6R,7S)-6-butyl-3-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol is CCCC[C@@H]1CC2=C(C[C@@H]1O)S(=O)(=O)O[C@H](C)C2.
What is the InChIKey of (3R,6R,7S)-6-butyl-3-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol?
The InChIKey is AXNWPZPNSYLQQY-FOGDFJRCSA-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/h9-10,12,14H,3-8H2,1-2H3/t9-,10-,12+/m1/s1.
What are the key properties of (3R,6R,7S)-6-butyl-3-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol?
(3R,6R,7S)-6-butyl-3-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol has a molecular weight of 274.38 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7S)-6-butyl-3-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol is sourced from PubChem (CID 10378911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).