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

C14H16O2S3 — CID 15642721

IUPAC(1S,2S,7R,8R)-2,4,5-tris(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCSC1=C(SC)C(=O)[C@]2(SC)[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C14H16O2S3/c1-17-11-10(15)9-7-4-5-8(6-7)14(9,19-3)13(16)12(11)18-2/h4-5,7-9H,6H2,1-3H3/t7-,8+,9+,14-/m0/s1
InChIKeyKLAQMZICBPOCEQ-HZFYHNGZSA-N
MW312.48 g/mol
LogP3.00
Rot. Bonds3

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

(1S,2S,7R,8R)-2,4,5-tris(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 15642721) has the molecular formula C14H16O2S3 and a molecular weight of 312.48 g/mol. Its IUPAC name is (1S,2S,7R,8R)-2,4,5-tris(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name(1S,2S,7R,8R)-2,4,5-tris(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID15642721
Molecular FormulaC14H16O2S3
Molecular Weight312.48 g/mol
Exact Mass312.03
IUPAC Name(1S,2S,7R,8R)-2,4,5-tris(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCSC1=C(SC)C(=O)[C@]2(SC)[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C14H16O2S3/c1-17-11-10(15)9-7-4-5-8(6-7)14(9,19-3)13(16)12(11)18-2/h4-5,7-9H,6H2,1-3H3/t7-,8+,9+,14-/m0/s1
InChIKeyKLAQMZICBPOCEQ-HZFYHNGZSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,7R,8R)-2,4,5-tris(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-2-(nitromethyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 15316292
diethyl 2-acetamido-2-[(1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-3,6-dioxo-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanedioate
CID 15316293
4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 13090019
2-methoxy-4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
CID 159382818
(1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 11459300
2,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 12920439
(1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98044048
(1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-8-ene-2-carboxylic acid
CID 10921361
(1R,2S,5R,6R,7S)-6-(benzenesulfonyl)-5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 101126121
(1S,2S,6S,7R)-2-chloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98518230
(1S,2S,6R,7R)-6-bromotricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 10955230

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R,8R)-2,4,5-tris(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of (1S,2S,7R,8R)-2,4,5-tris(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 15642721) is (1S,2S,7R,8R)-2,4,5-tris(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for (1S,2S,7R,8R)-2,4,5-tris(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for (1S,2S,7R,8R)-2,4,5-tris(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is CSC1=C(SC)C(=O)[C@]2(SC)[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O.
What is the InChIKey of (1S,2S,7R,8R)-2,4,5-tris(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is KLAQMZICBPOCEQ-HZFYHNGZSA-N. The full InChI is InChI=1S/C14H16O2S3/c1-17-11-10(15)9-7-4-5-8(6-7)14(9,19-3)13(16)12(11)18-2/h4-5,7-9H,6H2,1-3H3/t7-,8+,9+,14-/m0/s1.
What are the key properties of (1S,2S,7R,8R)-2,4,5-tris(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
(1S,2S,7R,8R)-2,4,5-tris(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 312.48 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,8R)-2,4,5-tris(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 15642721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).