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

C20H22O4S — CID 134979551

IUPAC(4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione
SMILESCOC1=CC(=O)[C@]2(C)CC=C[C@H](C)[C@]2([S@@](=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C20H22O4S/c1-13-7-9-15(10-8-13)25(23)20-14(2)6-5-11-19(20,3)17(21)12-16(24-4)18(20)22/h5-10,12,14H,11H2,1-4H3/t14-,19-,20-,25-/m0/s1
InChIKeyQISHUDBLSHFVEC-DBQUTHJWSA-N
MW358.46 g/mol
LogP3.13
Rot. Bonds3

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

(4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione (PubChem CID 134979551) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is (4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione
PubChem CID134979551
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Name(4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione
SMILESCOC1=CC(=O)[C@]2(C)CC=C[C@H](C)[C@]2([S@@](=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C20H22O4S/c1-13-7-9-15(10-8-13)25(23)20-14(2)6-5-11-19(20,3)17(21)12-16(24-4)18(20)22/h5-10,12,14H,11H2,1-4H3/t14-,19-,20-,25-/m0/s1
InChIKeyQISHUDBLSHFVEC-DBQUTHJWSA-N
XLogP3.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.13
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

5-ethoxy-2-methyl-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione
CID 145950007
(4aS,8aR)-2-methoxy-4a,6,7-trimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione
CID 11552488
(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]-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
(4aS,8S,8aR)-8-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 10639008
(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
3-Methoxy-5-(4-methylphenyl)sulfinyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
CID 102069024
(4aS,8aR)-2-methoxy-8-phenylsulfanyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
CID 102229087

Frequently Asked Questions

What is the IUPAC name of (4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione?
The IUPAC name of (4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione (CID 134979551) is (4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione.
What is the SMILES notation for (4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione?
The canonical SMILES for (4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione is COC1=CC(=O)[C@]2(C)CC=C[C@H](C)[C@]2([S@@](=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of (4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione?
The InChIKey is QISHUDBLSHFVEC-DBQUTHJWSA-N. The full InChI is InChI=1S/C20H22O4S/c1-13-7-9-15(10-8-13)25(23)20-14(2)6-5-11-19(20,3)17(21)12-16(24-4)18(20)22/h5-10,12,14H,11H2,1-4H3/t14-,19-,20-,25-/m0/s1.
What are the key properties of (4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione?
(4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione has a molecular weight of 358.46 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione is sourced from PubChem (CID 134979551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).