(7-ethyl-2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methanol

C11H18O4S — CID 88580761

IUPAC(7-ethyl-2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methanol
SMILESCCC12CC3(CO)CC1S(=O)(=O)OC2C3C
InChIInChI=1S/C11H18O4S/c1-3-11-5-10(6-12)4-8(11)16(13,14)15-9(11)7(10)2/h7-9,12H,3-6H2,1-2H3
InChIKeyZFBINIVHMRWPNS-UHFFFAOYSA-N
MW246.33 g/mol
LogP0.90
Rot. Bonds2

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

(7-ethyl-2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methanol (PubChem CID 88580761) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is (7-ethyl-2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methanol.

Molecular Properties

Compound Name(7-ethyl-2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methanol
PubChem CID88580761
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name(7-ethyl-2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methanol
SMILESCCC12CC3(CO)CC1S(=O)(=O)OC2C3C
InChIInChI=1S/C11H18O4S/c1-3-11-5-10(6-12)4-8(11)16(13,14)15-9(11)7(10)2/h7-9,12H,3-6H2,1-2H3
InChIKeyZFBINIVHMRWPNS-UHFFFAOYSA-N
XLogP0.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.90
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 (7-ethyl-2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methanol?
The IUPAC name of (7-ethyl-2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methanol (CID 88580761) is (7-ethyl-2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methanol.
What is the SMILES notation for (7-ethyl-2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methanol?
The canonical SMILES for (7-ethyl-2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methanol is CCC12CC3(CO)CC1S(=O)(=O)OC2C3C.
What is the InChIKey of (7-ethyl-2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methanol?
The InChIKey is ZFBINIVHMRWPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-3-11-5-10(6-12)4-8(11)16(13,14)15-9(11)7(10)2/h7-9,12H,3-6H2,1-2H3.
What are the key properties of (7-ethyl-2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methanol?
(7-ethyl-2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methanol has a molecular weight of 246.33 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methanol is sourced from PubChem (CID 88580761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).