(4aS,8S,8aS)-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione

C20H24O4SSi — CID 10596446

IUPAC(4aS,8S,8aS)-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCc1ccc([S@](=O)[C@@]23C(=O)C=CC(=O)[C@@H]2CC=C[C@@H]3O[Si](C)(C)C)cc1
InChIInChI=1S/C20H24O4SSi/c1-14-8-10-15(11-9-14)25(23)20-16(17(21)12-13-18(20)22)6-5-7-19(20)24-26(2,3)4/h5,7-13,16,19H,6H2,1-4H3/t16-,19-,20+,25-/m0/s1
InChIKeyAUNLGLHKYDFNJD-BEWIQRDWSA-N
MW388.56 g/mol
LogP3.35
Rot. Bonds4

About (4aS,8S,8aS)-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione

(4aS,8S,8aS)-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 10596446) has the molecular formula C20H24O4SSi and a molecular weight of 388.56 g/mol. Its IUPAC name is (4aS,8S,8aS)-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,8S,8aS)-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID10596446
Molecular FormulaC20H24O4SSi
Molecular Weight388.56 g/mol
Exact Mass388.12
IUPAC Name(4aS,8S,8aS)-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCc1ccc([S@](=O)[C@@]23C(=O)C=CC(=O)[C@@H]2CC=C[C@@H]3O[Si](C)(C)C)cc1
InChIInChI=1S/C20H24O4SSi/c1-14-8-10-15(11-9-14)25(23)20-16(17(21)12-13-18(20)22)6-5-7-19(20)24-26(2,3)4/h5,7-13,16,19H,6H2,1-4H3/t16-,19-,20+,25-/m0/s1
InChIKeyAUNLGLHKYDFNJD-BEWIQRDWSA-N
XLogP3.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4aS,8aS)-2-methoxy-4a-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione
CID 134980828
2-Phenylsulfanyl-8-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
CID 24812690
(4R,5R,6R)-(+)-2-Benzenesulfonyl-4-(t-butyldimethylsilyloxy)-5,6-dimethyl-2-cyclohexen-1-one
CID 11036671
(4R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one
CID 53809347
(4aS,8S,8aR)-8-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 10639008
(4aS,8S,8aS)-2-methoxy-4a-methyl-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione
CID 11524849
(4aR,8aR)-2-phenylsulfanyl-8-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
CID 21583370
(4aR,8S,8aR)-2-phenylsulfanyl-8-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
CID 101709014
(E)-7-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinylnon-2-en-4-one
CID 101744636
(4aS,8S,8aS)-2-methoxy-4a-methyl-8a-(4-methylphenyl)sulfinyl-8-trimethylsilyloxy-5,8-dihydronaphthalene-1,4-dione
CID 102254078

Frequently Asked Questions

What is the IUPAC name of (4aS,8S,8aS)-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (4aS,8S,8aS)-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 10596446) is (4aS,8S,8aS)-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for (4aS,8S,8aS)-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aS,8S,8aS)-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione is Cc1ccc([S@](=O)[C@@]23C(=O)C=CC(=O)[C@@H]2CC=C[C@@H]3O[Si](C)(C)C)cc1.
What is the InChIKey of (4aS,8S,8aS)-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is AUNLGLHKYDFNJD-BEWIQRDWSA-N. The full InChI is InChI=1S/C20H24O4SSi/c1-14-8-10-15(11-9-14)25(23)20-16(17(21)12-13-18(20)22)6-5-7-19(20)24-26(2,3)4/h5,7-13,16,19H,6H2,1-4H3/t16-,19-,20+,25-/m0/s1.
What are the key properties of (4aS,8S,8aS)-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aS,8S,8aS)-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 388.56 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8S,8aS)-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 10596446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).