(1R,8S)-1,8,9,10-tetramethyl-11-oxo-11λ4-thiatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C14H16O3S — CID 10563583

IUPAC(1R,8S)-1,8,9,10-tetramethyl-11-oxo-11λ4-thiatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCC1=C(C)[C@]2(C)C3C(=O)C=CC(=O)C3[C@@]1(C)S2=O
InChIInChI=1S/C14H16O3S/c1-7-8(2)14(4)12-10(16)6-5-9(15)11(12)13(7,3)18(14)17/h5-6,11-12H,1-4H3/t11?,12?,13-,14+,18?
InChIKeyKKVKVALCPJXFGB-ZLHONPGZSA-N
MW264.35 g/mol
LogP1.56
Rot. Bonds

About (1R,8S)-1,8,9,10-tetramethyl-11-oxo-11λ4-thiatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

(1R,8S)-1,8,9,10-tetramethyl-11-oxo-11λ4-thiatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 10563583) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is (1R,8S)-1,8,9,10-tetramethyl-11-oxo-11λ4-thiatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name(1R,8S)-1,8,9,10-tetramethyl-11-oxo-11λ4-thiatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID10563583
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name(1R,8S)-1,8,9,10-tetramethyl-11-oxo-11λ4-thiatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCC1=C(C)[C@]2(C)C3C(=O)C=CC(=O)C3[C@@]1(C)S2=O
InChIInChI=1S/C14H16O3S/c1-7-8(2)14(4)12-10(16)6-5-9(15)11(12)13(7,3)18(14)17/h5-6,11-12H,1-4H3/t11?,12?,13-,14+,18?
InChIKeyKKVKVALCPJXFGB-ZLHONPGZSA-N
XLogP1.56
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,8S)-1,8,9,10-tetramethyl-11-oxo-11λ4-thiatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of (1R,8S)-1,8,9,10-tetramethyl-11-oxo-11λ4-thiatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 10563583) is (1R,8S)-1,8,9,10-tetramethyl-11-oxo-11λ4-thiatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for (1R,8S)-1,8,9,10-tetramethyl-11-oxo-11λ4-thiatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for (1R,8S)-1,8,9,10-tetramethyl-11-oxo-11λ4-thiatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is CC1=C(C)[C@]2(C)C3C(=O)C=CC(=O)C3[C@@]1(C)S2=O.
What is the InChIKey of (1R,8S)-1,8,9,10-tetramethyl-11-oxo-11λ4-thiatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is KKVKVALCPJXFGB-ZLHONPGZSA-N. The full InChI is InChI=1S/C14H16O3S/c1-7-8(2)14(4)12-10(16)6-5-9(15)11(12)13(7,3)18(14)17/h5-6,11-12H,1-4H3/t11?,12?,13-,14+,18?.
What are the key properties of (1R,8S)-1,8,9,10-tetramethyl-11-oxo-11λ4-thiatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
(1R,8S)-1,8,9,10-tetramethyl-11-oxo-11λ4-thiatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 264.35 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-1,8,9,10-tetramethyl-11-oxo-11λ4-thiatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 10563583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).