2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione

C14H18O3S2 — CID 159382818

IUPAC2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
SMILESCOC12C(=O)C(SC)C(SC)C(=O)C1C1C=CC2C1
InChIInChI=1S/C14H18O3S2/c1-17-14-8-5-4-7(6-8)9(14)10(15)11(18-2)12(19-3)13(14)16/h4-5,7-9,11-12H,6H2,1-3H3
InChIKeyFCJMJDKPMPVPPM-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.81
Rot. Bonds3

About 2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione

2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione (PubChem CID 159382818) has the molecular formula C14H18O3S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione.

Molecular Properties

Compound Name2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
PubChem CID159382818
Molecular FormulaC14H18O3S2
Molecular Weight298.43 g/mol
Exact Mass298.07
IUPAC Name2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
SMILESCOC12C(=O)C(SC)C(SC)C(=O)C1C1C=CC2C1
InChIInChI=1S/C14H18O3S2/c1-17-14-8-5-4-7(6-8)9(14)10(15)11(18-2)12(19-3)13(14)16/h4-5,7-9,11-12H,6H2,1-3H3
InChIKeyFCJMJDKPMPVPPM-UHFFFAOYSA-N
XLogP1.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione?
The IUPAC name of 2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione (CID 159382818) is 2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione.
What is the SMILES notation for 2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione?
The canonical SMILES for 2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione is COC12C(=O)C(SC)C(SC)C(=O)C1C1C=CC2C1.
What is the InChIKey of 2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione?
The InChIKey is FCJMJDKPMPVPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S2/c1-17-14-8-5-4-7(6-8)9(14)10(15)11(18-2)12(19-3)13(14)16/h4-5,7-9,11-12H,6H2,1-3H3.
What are the key properties of 2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione?
2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione has a molecular weight of 298.43 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione is sourced from PubChem (CID 159382818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).