(2E,4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2-[(4-methylphenyl)sulfanylmethylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one

C31H52O3SSi2 — CID 10886235

IUPAC(2E,4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2-[(4-methylphenyl)sulfanylmethylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
SMILESCc1ccc(S/C=C2\C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C2=O)cc1
InChIInChI=1S/C31H52O3SSi2/c1-22-13-15-25(16-14-22)35-21-23-19-27(34-37(11,12)30(5,6)7)26-20-24(17-18-31(26,8)28(23)32)33-36(9,10)29(2,3)4/h13-16,21,24,26-27H,17-20H2,1-12H3/b23-21+/t24-,26-,27-,31-/m0/s1
InChIKeyQTMISMPBODLNBB-KFWUSKMYSA-N
MW560.99 g/mol
LogP9.53
Rot. Bonds6

About (2E,4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2-[(4-methylphenyl)sulfanylmethylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one

(2E,4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2-[(4-methylphenyl)sulfanylmethylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one (PubChem CID 10886235) has the molecular formula C31H52O3SSi2 and a molecular weight of 560.99 g/mol. Its IUPAC name is (2E,4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2-[(4-methylphenyl)sulfanylmethylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one.

Molecular Properties

Compound Name(2E,4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2-[(4-methylphenyl)sulfanylmethylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
PubChem CID10886235
Molecular FormulaC31H52O3SSi2
Molecular Weight560.99 g/mol
Exact Mass560.32
IUPAC Name(2E,4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2-[(4-methylphenyl)sulfanylmethylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
SMILESCc1ccc(S/C=C2\C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C2=O)cc1
InChIInChI=1S/C31H52O3SSi2/c1-22-13-15-25(16-14-22)35-21-23-19-27(34-37(11,12)30(5,6)7)26-20-24(17-18-31(26,8)28(23)32)33-36(9,10)29(2,3)4/h13-16,21,24,26-27H,17-20H2,1-12H3/b23-21+/t24-,26-,27-,31-/m0/s1
InChIKeyQTMISMPBODLNBB-KFWUSKMYSA-N
XLogP9.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.99
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E,4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2-[(4-methylphenyl)sulfanylmethylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2-[(4-methylphenyl)sulfanylmethylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
The IUPAC name of (2E,4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2-[(4-methylphenyl)sulfanylmethylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one (CID 10886235) is (2E,4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2-[(4-methylphenyl)sulfanylmethylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one.
What is the SMILES notation for (2E,4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2-[(4-methylphenyl)sulfanylmethylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
The canonical SMILES for (2E,4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2-[(4-methylphenyl)sulfanylmethylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one is Cc1ccc(S/C=C2\C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C2=O)cc1.
What is the InChIKey of (2E,4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2-[(4-methylphenyl)sulfanylmethylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
The InChIKey is QTMISMPBODLNBB-KFWUSKMYSA-N. The full InChI is InChI=1S/C31H52O3SSi2/c1-22-13-15-25(16-14-22)35-21-23-19-27(34-37(11,12)30(5,6)7)26-20-24(17-18-31(26,8)28(23)32)33-36(9,10)29(2,3)4/h13-16,21,24,26-27H,17-20H2,1-12H3/b23-21+/t24-,26-,27-,31-/m0/s1.
What are the key properties of (2E,4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2-[(4-methylphenyl)sulfanylmethylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
(2E,4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2-[(4-methylphenyl)sulfanylmethylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one has a molecular weight of 560.99 g/mol, XLogP of 9.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2-[(4-methylphenyl)sulfanylmethylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one is sourced from PubChem (CID 10886235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).