(3R,7R,8aR)-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol

C9H14O4S — CID 135040024

IUPAC(3R,7R,8aR)-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol
SMILESC[C@@H]1CC2=CC[C@@H](O)C[C@H]2S(=O)(=O)O1
InChIInChI=1S/C9H14O4S/c1-6-4-7-2-3-8(10)5-9(7)14(11,12)13-6/h2,6,8-10H,3-5H2,1H3/t6-,8-,9-/m1/s1
InChIKeyMBYZSVQCDORIPC-FTLITQJKSA-N
MW218.27 g/mol
LogP0.57
Rot. Bonds

About (3R,7R,8aR)-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol

(3R,7R,8aR)-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol (PubChem CID 135040024) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is (3R,7R,8aR)-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol.

Molecular Properties

Compound Name(3R,7R,8aR)-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol
PubChem CID135040024
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name(3R,7R,8aR)-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol
SMILESC[C@@H]1CC2=CC[C@@H](O)C[C@H]2S(=O)(=O)O1
InChIInChI=1S/C9H14O4S/c1-6-4-7-2-3-8(10)5-9(7)14(11,12)13-6/h2,6,8-10H,3-5H2,1H3/t6-,8-,9-/m1/s1
InChIKeyMBYZSVQCDORIPC-FTLITQJKSA-N
XLogP0.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.57
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'}

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Related Compounds

(3R,7R)-3-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 11769928
(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
(3R,6R,7S,8aR)-3,6,8a-trimethyl-1,1-dioxo-4,6,7,8-tetrahydro-3H-2,1lambda6-benzoxathiin-7-ol
CID 9992136
(3R,6R,7S,8aS)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10061915
(3R,6R,7S,8aS)-3,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10331505
(3S,6S,7R,8aS)-6-methyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10978218
(3S,6R,7R,8aR)-6-methyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 11118808
(3S,6S,7R,8aR)-6-methyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 11129054
(3S,4R,6S,7R)-4,6-dimethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 11601514
(3S,6R,7R,8aS)-6-methyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 11747351

Frequently Asked Questions

What is the IUPAC name of (3R,7R,8aR)-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol?
The IUPAC name of (3R,7R,8aR)-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol (CID 135040024) is (3R,7R,8aR)-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol.
What is the SMILES notation for (3R,7R,8aR)-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol?
The canonical SMILES for (3R,7R,8aR)-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol is C[C@@H]1CC2=CC[C@@H](O)C[C@H]2S(=O)(=O)O1.
What is the InChIKey of (3R,7R,8aR)-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol?
The InChIKey is MBYZSVQCDORIPC-FTLITQJKSA-N. The full InChI is InChI=1S/C9H14O4S/c1-6-4-7-2-3-8(10)5-9(7)14(11,12)13-6/h2,6,8-10H,3-5H2,1H3/t6-,8-,9-/m1/s1.
What are the key properties of (3R,7R,8aR)-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol?
(3R,7R,8aR)-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol has a molecular weight of 218.27 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,8aR)-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol is sourced from PubChem (CID 135040024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).