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

C10H16O4S — CID 10353884

IUPAC(3R,6R,7S)-3,6-dimethyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol
SMILESC[C@@H]1CC2=C(C[C@H](O)[C@H](C)C2)S(=O)(=O)O1
InChIInChI=1S/C10H16O4S/c1-6-3-8-4-7(2)14-15(12,13)10(8)5-9(6)11/h6-7,9,11H,3-5H2,1-2H3/t6-,7-,9+/m1/s1
InChIKeyUKEWUUFWUUEXKE-BHNWBGBOSA-N
MW232.30 g/mol
LogP1.17
Rot. Bonds

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

(3R,6R,7S)-3,6-dimethyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol (PubChem CID 10353884) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is (3R,6R,7S)-3,6-dimethyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol.

Molecular Properties

Compound Name(3R,6R,7S)-3,6-dimethyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol
PubChem CID10353884
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name(3R,6R,7S)-3,6-dimethyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol
SMILESC[C@@H]1CC2=C(C[C@H](O)[C@H](C)C2)S(=O)(=O)O1
InChIInChI=1S/C10H16O4S/c1-6-3-8-4-7(2)14-15(12,13)10(8)5-9(6)11/h6-7,9,11H,3-5H2,1-2H3/t6-,7-,9+/m1/s1
InChIKeyUKEWUUFWUUEXKE-BHNWBGBOSA-N
XLogP1.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.17
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)-3,6-dimethyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol?
The IUPAC name of (3R,6R,7S)-3,6-dimethyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol (CID 10353884) is (3R,6R,7S)-3,6-dimethyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol.
What is the SMILES notation for (3R,6R,7S)-3,6-dimethyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol?
The canonical SMILES for (3R,6R,7S)-3,6-dimethyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol is C[C@@H]1CC2=C(C[C@H](O)[C@H](C)C2)S(=O)(=O)O1.
What is the InChIKey of (3R,6R,7S)-3,6-dimethyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol?
The InChIKey is UKEWUUFWUUEXKE-BHNWBGBOSA-N. The full InChI is InChI=1S/C10H16O4S/c1-6-3-8-4-7(2)14-15(12,13)10(8)5-9(6)11/h6-7,9,11H,3-5H2,1-2H3/t6-,7-,9+/m1/s1.
What are the key properties of (3R,6R,7S)-3,6-dimethyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol?
(3R,6R,7S)-3,6-dimethyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol has a molecular weight of 232.30 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7S)-3,6-dimethyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1λ6-benzoxathiin-7-ol is sourced from PubChem (CID 10353884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).