(1R,2R,7S,8S)-4-methoxy-2-(4-methylphenyl)sulfinyl-5-propan-2-yltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C22H24O4S — CID 100968737

IUPAC(1R,2R,7S,8S)-4-methoxy-2-(4-methylphenyl)sulfinyl-5-propan-2-yltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCOC1=C(C(C)C)C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]2(S(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C22H24O4S/c1-12(2)17-19(23)18-14-7-8-15(11-14)22(18,21(24)20(17)26-4)27(25)16-9-5-13(3)6-10-16/h5-10,12,14-15,18H,11H2,1-4H3/t14-,15+,18+,22-,27?/m1/s1
InChIKeyUAXKQPZGNPZFOC-NQWHGDSESA-N
MW384.50 g/mol
LogP3.37
Rot. Bonds4

About (1R,2R,7S,8S)-4-methoxy-2-(4-methylphenyl)sulfinyl-5-propan-2-yltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

(1R,2R,7S,8S)-4-methoxy-2-(4-methylphenyl)sulfinyl-5-propan-2-yltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 100968737) has the molecular formula C22H24O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is (1R,2R,7S,8S)-4-methoxy-2-(4-methylphenyl)sulfinyl-5-propan-2-yltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name(1R,2R,7S,8S)-4-methoxy-2-(4-methylphenyl)sulfinyl-5-propan-2-yltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID100968737
Molecular FormulaC22H24O4S
Molecular Weight384.50 g/mol
Exact Mass384.14
IUPAC Name(1R,2R,7S,8S)-4-methoxy-2-(4-methylphenyl)sulfinyl-5-propan-2-yltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCOC1=C(C(C)C)C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]2(S(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C22H24O4S/c1-12(2)17-19(23)18-14-7-8-15(11-14)22(18,21(24)20(17)26-4)27(25)16-9-5-13(3)6-10-16/h5-10,12,14-15,18H,11H2,1-4H3/t14-,15+,18+,22-,27?/m1/s1
InChIKeyUAXKQPZGNPZFOC-NQWHGDSESA-N
XLogP3.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.37
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 (1R,2R,7S,8S)-4-methoxy-2-(4-methylphenyl)sulfinyl-5-propan-2-yltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of (1R,2R,7S,8S)-4-methoxy-2-(4-methylphenyl)sulfinyl-5-propan-2-yltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 100968737) is (1R,2R,7S,8S)-4-methoxy-2-(4-methylphenyl)sulfinyl-5-propan-2-yltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for (1R,2R,7S,8S)-4-methoxy-2-(4-methylphenyl)sulfinyl-5-propan-2-yltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for (1R,2R,7S,8S)-4-methoxy-2-(4-methylphenyl)sulfinyl-5-propan-2-yltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is COC1=C(C(C)C)C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]2(S(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of (1R,2R,7S,8S)-4-methoxy-2-(4-methylphenyl)sulfinyl-5-propan-2-yltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is UAXKQPZGNPZFOC-NQWHGDSESA-N. The full InChI is InChI=1S/C22H24O4S/c1-12(2)17-19(23)18-14-7-8-15(11-14)22(18,21(24)20(17)26-4)27(25)16-9-5-13(3)6-10-16/h5-10,12,14-15,18H,11H2,1-4H3/t14-,15+,18+,22-,27?/m1/s1.
What are the key properties of (1R,2R,7S,8S)-4-methoxy-2-(4-methylphenyl)sulfinyl-5-propan-2-yltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
(1R,2R,7S,8S)-4-methoxy-2-(4-methylphenyl)sulfinyl-5-propan-2-yltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 384.50 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,8S)-4-methoxy-2-(4-methylphenyl)sulfinyl-5-propan-2-yltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 100968737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).