(4aS,8aR)-2-methoxy-4a,6,7-trimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione

C21H24O4S — CID 11552488

IUPAC(4aS,8aR)-2-methoxy-4a,6,7-trimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione
SMILESCOC1=CC(=O)[C@]2(C)CC(C)=C(C)C[C@]2([S@@](=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C21H24O4S/c1-13-6-8-16(9-7-13)26(24)21-12-15(3)14(2)11-20(21,4)18(22)10-17(25-5)19(21)23/h6-10H,11-12H2,1-5H3/t20-,21-,26-/m0/s1
InChIKeyZBPAXEUDSXKRAV-WOVHNISZSA-N
MW372.49 g/mol
LogP3.66
Rot. Bonds3

About (4aS,8aR)-2-methoxy-4a,6,7-trimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione

(4aS,8aR)-2-methoxy-4a,6,7-trimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione (PubChem CID 11552488) has the molecular formula C21H24O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is (4aS,8aR)-2-methoxy-4a,6,7-trimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,8aR)-2-methoxy-4a,6,7-trimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione
PubChem CID11552488
Molecular FormulaC21H24O4S
Molecular Weight372.49 g/mol
Exact Mass372.14
IUPAC Name(4aS,8aR)-2-methoxy-4a,6,7-trimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione
SMILESCOC1=CC(=O)[C@]2(C)CC(C)=C(C)C[C@]2([S@@](=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C21H24O4S/c1-13-6-8-16(9-7-13)26(24)21-12-15(3)14(2)11-20(21,4)18(22)10-17(25-5)19(21)23/h6-10H,11-12H2,1-5H3/t20-,21-,26-/m0/s1
InChIKeyZBPAXEUDSXKRAV-WOVHNISZSA-N
XLogP3.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,7S,8S)-4-methoxy-7-methyl-2-[(S)-(4-methylphenyl)sulfinyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 11638994
(4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione
CID 134979551
(4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-7-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione
CID 134979552
(4aS,8aS)-2-methoxy-4a-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione
CID 134980828
5-(2-Ethylbenzene-1-sulfinyl)-2,3-dimethoxynaphthalene-1,4-dione
CID 13255296
6-methoxy-2-(4-methylsulfonylphenyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 141081401
4,4-Dimethyl-3-(4-methylsulfonylphenyl)-2-propoxycyclopent-2-en-1-one
CID 9923191
(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
(4aS,8S,8aS)-2-methoxy-4a-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione
CID 11524849
(4aS,8aR)-2-methoxy-4a,6,7-trimethyl-8a-[(R)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione
CID 23280748
(4aR,4bS,10aS)-3-methoxy-10a-methyl-4a-[(S)-(4-methylphenyl)sulfinyl]-4b,5,6,7,8,10-hexahydrophenanthrene-1,4-dione
CID 53388014
2-(4-Tert-butylphenyl)sulfanyl-3-ethoxynaphthalene-1,4-dione
CID 71724463

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-methoxy-4a,6,7-trimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione?
The IUPAC name of (4aS,8aR)-2-methoxy-4a,6,7-trimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione (CID 11552488) is (4aS,8aR)-2-methoxy-4a,6,7-trimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione.
What is the SMILES notation for (4aS,8aR)-2-methoxy-4a,6,7-trimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione?
The canonical SMILES for (4aS,8aR)-2-methoxy-4a,6,7-trimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione is COC1=CC(=O)[C@]2(C)CC(C)=C(C)C[C@]2([S@@](=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of (4aS,8aR)-2-methoxy-4a,6,7-trimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione?
The InChIKey is ZBPAXEUDSXKRAV-WOVHNISZSA-N. The full InChI is InChI=1S/C21H24O4S/c1-13-6-8-16(9-7-13)26(24)21-12-15(3)14(2)11-20(21,4)18(22)10-17(25-5)19(21)23/h6-10H,11-12H2,1-5H3/t20-,21-,26-/m0/s1.
What are the key properties of (4aS,8aR)-2-methoxy-4a,6,7-trimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione?
(4aS,8aR)-2-methoxy-4a,6,7-trimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione has a molecular weight of 372.49 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-methoxy-4a,6,7-trimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione is sourced from PubChem (CID 11552488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).