methyl 5-[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methylpentanoate

C25H40O5SSi — CID 134842648

IUPACmethyl 5-[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methylpentanoate
SMILESCOC(=O)C(C)CCCC1=C(S(=O)(=O)c2ccccc2)CCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H40O5SSi/c1-19(24(26)29-5)13-11-16-21-22(30-32(6,7)25(2,3)4)17-12-18-23(21)31(27,28)20-14-9-8-10-15-20/h8-10,14-15,19,22H,11-13,16-18H2,1-7H3/t19?,22-/m0/s1
InChIKeyXCHIJHIACWWHEF-BPARTEKVSA-N
MW480.74 g/mol
LogP6.27
Rot. Bonds9

About methyl 5-[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methylpentanoate

methyl 5-[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methylpentanoate (PubChem CID 134842648) has the molecular formula C25H40O5SSi and a molecular weight of 480.74 g/mol. Its IUPAC name is methyl 5-[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 5-[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methylpentanoate
PubChem CID134842648
Molecular FormulaC25H40O5SSi
Molecular Weight480.74 g/mol
Exact Mass480.24
IUPAC Namemethyl 5-[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methylpentanoate
SMILESCOC(=O)C(C)CCCC1=C(S(=O)(=O)c2ccccc2)CCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H40O5SSi/c1-19(24(26)29-5)13-11-16-21-22(30-32(6,7)25(2,3)4)17-12-18-23(21)31(27,28)20-14-9-8-10-15-20/h8-10,14-15,19,22H,11-13,16-18H2,1-7H3/t19?,22-/m0/s1
InChIKeyXCHIJHIACWWHEF-BPARTEKVSA-N
XLogP6.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.74
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methylpentanoate with MolForge

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Related Compounds

Methyl 2-(benzenesulfonyl)-10-[3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]decanoate
CID 85298163
13-[3-(Benzenesulfonyl)-2-methylpropyl]-oxacyclotridecan-2-one
CID 20456628
(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one
CID 11113711
methyl 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclopentene-1-carboxylate
CID 11123594
(2S,3R,4S,10R,11S,14S)-1-(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-one
CID 11146868
Ethyl 2-(benzenesulfonyl)-2-methyldecanoate
CID 71421666
(4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one
CID 90795594
methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotridec-3-ene-1-carboxylate
CID 100966899
tert-butyl (4R,5R,6S,7S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-4-triethylsilyloxyoctanoate
CID 134877812
[(8S,9E)-10-(benzenesulfonyl)-8-methyl-4-oxo-2-(trimethylsilylmethyl)deca-1,9-dien-3-yl] acetate
CID 134933293
methyl (2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate
CID 140807477
2-(Benzenesulfonyl)ethyl 2-pentyloctanoate
CID 166789192

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methylpentanoate?
The IUPAC name of methyl 5-[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methylpentanoate (CID 134842648) is methyl 5-[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methylpentanoate.
What is the SMILES notation for methyl 5-[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methylpentanoate?
The canonical SMILES for methyl 5-[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methylpentanoate is COC(=O)C(C)CCCC1=C(S(=O)(=O)c2ccccc2)CCC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 5-[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methylpentanoate?
The InChIKey is XCHIJHIACWWHEF-BPARTEKVSA-N. The full InChI is InChI=1S/C25H40O5SSi/c1-19(24(26)29-5)13-11-16-21-22(30-32(6,7)25(2,3)4)17-12-18-23(21)31(27,28)20-14-9-8-10-15-20/h8-10,14-15,19,22H,11-13,16-18H2,1-7H3/t19?,22-/m0/s1.
What are the key properties of methyl 5-[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methylpentanoate?
methyl 5-[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methylpentanoate has a molecular weight of 480.74 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methylpentanoate is sourced from PubChem (CID 134842648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).