(1S,2S,7R,8R)-4-methoxy-7-methyl-2-[(S)-(4-methylphenyl)sulfinyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C20H20O4S — CID 11515952

IUPAC(1S,2S,7R,8R)-4-methoxy-7-methyl-2-[(S)-(4-methylphenyl)sulfinyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCOC1=CC(=O)[C@@]2(C)[C@H]3C=C[C@H](C3)[C@@]2([S@@](=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C20H20O4S/c1-12-4-8-15(9-5-12)25(23)20-14-7-6-13(10-14)19(20,2)17(21)11-16(24-3)18(20)22/h4-9,11,13-14H,10H2,1-3H3/t13-,14+,19+,20+,25-/m0/s1
InChIKeyNVUHKPYRMMKXGZ-OOHYCTPRSA-N
MW356.44 g/mol
LogP2.74
Rot. Bonds3

About (1S,2S,7R,8R)-4-methoxy-7-methyl-2-[(S)-(4-methylphenyl)sulfinyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

(1S,2S,7R,8R)-4-methoxy-7-methyl-2-[(S)-(4-methylphenyl)sulfinyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 11515952) has the molecular formula C20H20O4S and a molecular weight of 356.44 g/mol. Its IUPAC name is (1S,2S,7R,8R)-4-methoxy-7-methyl-2-[(S)-(4-methylphenyl)sulfinyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name(1S,2S,7R,8R)-4-methoxy-7-methyl-2-[(S)-(4-methylphenyl)sulfinyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID11515952
Molecular FormulaC20H20O4S
Molecular Weight356.44 g/mol
Exact Mass356.11
IUPAC Name(1S,2S,7R,8R)-4-methoxy-7-methyl-2-[(S)-(4-methylphenyl)sulfinyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCOC1=CC(=O)[C@@]2(C)[C@H]3C=C[C@H](C3)[C@@]2([S@@](=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C20H20O4S/c1-12-4-8-15(9-5-12)25(23)20-14-7-6-13(10-14)19(20,2)17(21)11-16(24-3)18(20)22/h4-9,11,13-14H,10H2,1-3H3/t13-,14+,19+,20+,25-/m0/s1
InChIKeyNVUHKPYRMMKXGZ-OOHYCTPRSA-N
XLogP2.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,7R,8R)-4-methoxy-7-methyl-2-[(S)-(4-methylphenyl)sulfinyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of (1S,2S,7R,8R)-4-methoxy-7-methyl-2-[(S)-(4-methylphenyl)sulfinyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 11515952) is (1S,2S,7R,8R)-4-methoxy-7-methyl-2-[(S)-(4-methylphenyl)sulfinyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for (1S,2S,7R,8R)-4-methoxy-7-methyl-2-[(S)-(4-methylphenyl)sulfinyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for (1S,2S,7R,8R)-4-methoxy-7-methyl-2-[(S)-(4-methylphenyl)sulfinyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is COC1=CC(=O)[C@@]2(C)[C@H]3C=C[C@H](C3)[C@@]2([S@@](=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of (1S,2S,7R,8R)-4-methoxy-7-methyl-2-[(S)-(4-methylphenyl)sulfinyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is NVUHKPYRMMKXGZ-OOHYCTPRSA-N. The full InChI is InChI=1S/C20H20O4S/c1-12-4-8-15(9-5-12)25(23)20-14-7-6-13(10-14)19(20,2)17(21)11-16(24-3)18(20)22/h4-9,11,13-14H,10H2,1-3H3/t13-,14+,19+,20+,25-/m0/s1.
What are the key properties of (1S,2S,7R,8R)-4-methoxy-7-methyl-2-[(S)-(4-methylphenyl)sulfinyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
(1S,2S,7R,8R)-4-methoxy-7-methyl-2-[(S)-(4-methylphenyl)sulfinyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 356.44 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,8R)-4-methoxy-7-methyl-2-[(S)-(4-methylphenyl)sulfinyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 11515952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).