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

C23H30O5SSi — CID 134979552

IUPAC(4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-7-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione
SMILESCOC1=CC(=O)[C@]2(C)CC=C(O[Si](C)(C)C)[C@H](C)[C@]2([S@@](=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C23H30O5SSi/c1-15-8-10-17(11-9-15)29(26)23-16(2)18(28-30(5,6)7)12-13-22(23,3)20(24)14-19(27-4)21(23)25/h8-12,14,16H,13H2,1-7H3/t16-,22-,23-,29-/m0/s1
InChIKeyRLYJACVTZVIXDJ-LHTMQIOBSA-N
MW446.64 g/mol
LogP4.31
Rot. Bonds5

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

(4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-7-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione (PubChem CID 134979552) has the molecular formula C23H30O5SSi and a molecular weight of 446.64 g/mol. Its IUPAC name is (4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-7-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-7-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione
PubChem CID134979552
Molecular FormulaC23H30O5SSi
Molecular Weight446.64 g/mol
Exact Mass446.16
IUPAC Name(4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-7-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione
SMILESCOC1=CC(=O)[C@]2(C)CC=C(O[Si](C)(C)C)[C@H](C)[C@]2([S@@](=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C23H30O5SSi/c1-15-8-10-17(11-9-15)29(26)23-16(2)18(28-30(5,6)7)12-13-22(23,3)20(24)14-19(27-4)21(23)25/h8-12,14,16H,13H2,1-7H3/t16-,22-,23-,29-/m0/s1
InChIKeyRLYJACVTZVIXDJ-LHTMQIOBSA-N
XLogP4.31
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4aS,8aR)-2-methoxy-4a,6,7-trimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione
CID 11552488
(4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydronaphthalene-1,4-dione
CID 134979551
(4aS,8aS)-2-methoxy-4a-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione
CID 134980828
(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
(4aS,8S,8aS)-2-methoxy-4a-methyl-8a-(4-methylphenyl)sulfinyl-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione
CID 102254078
(4aS,8aR)-2-methoxy-4a,6,7-trimethyl-8a-(4-methylphenyl)sulfinyl-5,8-dihydronaphthalene-1,4-dione
CID 102254080

Frequently Asked Questions

What is the IUPAC name of (4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-7-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione?
The IUPAC name of (4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-7-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione (CID 134979552) is (4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-7-trimethylsilyloxy-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]-7-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione?
The canonical SMILES for (4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-7-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione is COC1=CC(=O)[C@]2(C)CC=C(O[Si](C)(C)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]-7-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione?
The InChIKey is RLYJACVTZVIXDJ-LHTMQIOBSA-N. The full InChI is InChI=1S/C23H30O5SSi/c1-15-8-10-17(11-9-15)29(26)23-16(2)18(28-30(5,6)7)12-13-22(23,3)20(24)14-19(27-4)21(23)25/h8-12,14,16H,13H2,1-7H3/t16-,22-,23-,29-/m0/s1.
What are the key properties of (4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-7-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione?
(4aS,8S,8aR)-2-methoxy-4a,8-dimethyl-8a-[(S)-(4-methylphenyl)sulfinyl]-7-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione has a molecular weight of 446.64 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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]-7-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione is sourced from PubChem (CID 134979552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).