methyl (4S,4aR,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-5-oxo-7-phenylsulfanyl-2,3,4,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylate

C26H40O4SSi — CID 99772568

IUPACmethyl (4S,4aR,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-5-oxo-7-phenylsulfanyl-2,3,4,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12C(=O)C[C@@H](Sc3ccccc3)C(C)(C)[C@H]1CCC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H40O4SSi/c1-24(2,3)32(7,8)30-21-16-12-15-19-25(4,5)22(31-18-13-10-9-11-14-18)17-20(27)26(19,21)23(28)29-6/h9-11,13-14,19,21-22H,12,15-17H2,1-8H3/t19-,21+,22-,26+/m1/s1
InChIKeyCABFEEXBAPFLEM-MRESPNAKSA-N
MW476.76 g/mol
LogP6.50
Rot. Bonds5

About methyl (4S,4aR,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-5-oxo-7-phenylsulfanyl-2,3,4,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylate

methyl (4S,4aR,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-5-oxo-7-phenylsulfanyl-2,3,4,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylate (PubChem CID 99772568) has the molecular formula C26H40O4SSi and a molecular weight of 476.76 g/mol. Its IUPAC name is methyl (4S,4aR,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-5-oxo-7-phenylsulfanyl-2,3,4,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4S,4aR,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-5-oxo-7-phenylsulfanyl-2,3,4,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylate
PubChem CID99772568
Molecular FormulaC26H40O4SSi
Molecular Weight476.76 g/mol
Exact Mass476.24
IUPAC Namemethyl (4S,4aR,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-5-oxo-7-phenylsulfanyl-2,3,4,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12C(=O)C[C@@H](Sc3ccccc3)C(C)(C)[C@H]1CCC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H40O4SSi/c1-24(2,3)32(7,8)30-21-16-12-15-19-25(4,5)22(31-18-13-10-9-11-14-18)17-20(27)26(19,21)23(28)29-6/h9-11,13-14,19,21-22H,12,15-17H2,1-8H3/t19-,21+,22-,26+/m1/s1
InChIKeyCABFEEXBAPFLEM-MRESPNAKSA-N
XLogP6.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.76
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (4S,4aR,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-5-oxo-7-phenylsulfanyl-2,3,4,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(9S)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one
CID 117071000
methyl (1S,4S,6S)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethoxyphenyl)-6-phenylsulfanylcyclohex-2-ene-1-carboxylate
CID 102575130
methyl (3aS,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate
CID 139188011
methyl 2-[(1R,2R,5R)-7-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-1-yl]acetate
CID 10870496
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
(6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 132820482
trans-(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyphenyl)-2,2-dimethylcyclohexan-1-ol
CID 11122068
methyl (1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-phenylcyclopentane-1-carboxylate
CID 10521711
6-methoxy-1,1,4a,7-tetramethyl-2-phenylsulfanyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 10000739
methyl (6R)-8-oxotricyclo[4.3.0.02,9]nonane-9-carboxylate
CID 102192950
(2S,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-one
CID 11292012
methyl (1S,5R,6S)-8-benzoyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-1-carboxylate
CID 10069759

Frequently Asked Questions

What is the IUPAC name of methyl (4S,4aR,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-5-oxo-7-phenylsulfanyl-2,3,4,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of methyl (4S,4aR,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-5-oxo-7-phenylsulfanyl-2,3,4,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylate (CID 99772568) is methyl (4S,4aR,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-5-oxo-7-phenylsulfanyl-2,3,4,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4S,4aR,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-5-oxo-7-phenylsulfanyl-2,3,4,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for methyl (4S,4aR,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-5-oxo-7-phenylsulfanyl-2,3,4,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylate is COC(=O)[C@]12C(=O)C[C@@H](Sc3ccccc3)C(C)(C)[C@H]1CCC[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4S,4aR,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-5-oxo-7-phenylsulfanyl-2,3,4,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylate?
The InChIKey is CABFEEXBAPFLEM-MRESPNAKSA-N. The full InChI is InChI=1S/C26H40O4SSi/c1-24(2,3)32(7,8)30-21-16-12-15-19-25(4,5)22(31-18-13-10-9-11-14-18)17-20(27)26(19,21)23(28)29-6/h9-11,13-14,19,21-22H,12,15-17H2,1-8H3/t19-,21+,22-,26+/m1/s1.
What are the key properties of methyl (4S,4aR,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-5-oxo-7-phenylsulfanyl-2,3,4,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylate?
methyl (4S,4aR,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-5-oxo-7-phenylsulfanyl-2,3,4,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylate has a molecular weight of 476.76 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,4aR,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-5-oxo-7-phenylsulfanyl-2,3,4,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 99772568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).