(1S,2S,7S,8R)-2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C14H16O3S2 — CID 15316291

IUPAC(1S,2S,7S,8R)-2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCO[C@]12C(=O)C(SC)=C(SC)C(=O)[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C14H16O3S2/c1-17-14-8-5-4-7(6-8)9(14)10(15)11(18-2)12(19-3)13(14)16/h4-5,7-9H,6H2,1-3H3/t7-,8+,9+,14-/m0/s1
InChIKeyAVPBRTGXSWESJV-HZFYHNGZSA-N
MW296.41 g/mol
LogP2.28
Rot. Bonds3

About (1S,2S,7S,8R)-2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

(1S,2S,7S,8R)-2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 15316291) has the molecular formula C14H16O3S2 and a molecular weight of 296.41 g/mol. Its IUPAC name is (1S,2S,7S,8R)-2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name(1S,2S,7S,8R)-2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID15316291
Molecular FormulaC14H16O3S2
Molecular Weight296.41 g/mol
Exact Mass296.05
IUPAC Name(1S,2S,7S,8R)-2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCO[C@]12C(=O)C(SC)=C(SC)C(=O)[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C14H16O3S2/c1-17-14-8-5-4-7(6-8)9(14)10(15)11(18-2)12(19-3)13(14)16/h4-5,7-9H,6H2,1-3H3/t7-,8+,9+,14-/m0/s1
InChIKeyAVPBRTGXSWESJV-HZFYHNGZSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.28
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 (1S,2S,7S,8R)-2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of (1S,2S,7S,8R)-2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 15316291) is (1S,2S,7S,8R)-2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for (1S,2S,7S,8R)-2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for (1S,2S,7S,8R)-2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is CO[C@]12C(=O)C(SC)=C(SC)C(=O)[C@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2S,7S,8R)-2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is AVPBRTGXSWESJV-HZFYHNGZSA-N. The full InChI is InChI=1S/C14H16O3S2/c1-17-14-8-5-4-7(6-8)9(14)10(15)11(18-2)12(19-3)13(14)16/h4-5,7-9H,6H2,1-3H3/t7-,8+,9+,14-/m0/s1.
What are the key properties of (1S,2S,7S,8R)-2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
(1S,2S,7S,8R)-2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 296.41 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,8R)-2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 15316291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).