[7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol

C9H14O6S — CID 59215481

IUPAC[7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol
SMILESCC1C2OS(=O)(=O)C3CC1(CO)OC23CO
InChIInChI=1S/C9H14O6S/c1-5-7-9(4-11)6(16(12,13)14-7)2-8(5,3-10)15-9/h5-7,10-11H,2-4H2,1H3
InChIKeyPSYWMCCJKJCYMS-UHFFFAOYSA-N
MW250.27 g/mol
LogP-1.38
Rot. Bonds2

About [7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol

[7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol (PubChem CID 59215481) has the molecular formula C9H14O6S and a molecular weight of 250.27 g/mol. Its IUPAC name is [7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol.

Molecular Properties

Compound Name[7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol
PubChem CID59215481
Molecular FormulaC9H14O6S
Molecular Weight250.27 g/mol
Exact Mass250.05
IUPAC Name[7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol
SMILESCC1C2OS(=O)(=O)C3CC1(CO)OC23CO
InChIInChI=1S/C9H14O6S/c1-5-7-9(4-11)6(16(12,13)14-7)2-8(5,3-10)15-9/h5-7,10-11H,2-4H2,1H3
InChIKeyPSYWMCCJKJCYMS-UHFFFAOYSA-N
XLogP-1.38
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol?
The IUPAC name of [7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol (CID 59215481) is [7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol.
What is the SMILES notation for [7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol?
The canonical SMILES for [7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol is CC1C2OS(=O)(=O)C3CC1(CO)OC23CO.
What is the InChIKey of [7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol?
The InChIKey is PSYWMCCJKJCYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6S/c1-5-7-9(4-11)6(16(12,13)14-7)2-8(5,3-10)15-9/h5-7,10-11H,2-4H2,1H3.
What are the key properties of [7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol?
[7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol has a molecular weight of 250.27 g/mol, XLogP of -1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol is sourced from PubChem (CID 59215481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).