(1S,2R,6S,10S)-2-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one

C23H32O4SSi — CID 134864914

IUPAC(1S,2R,6S,10S)-2-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@]12C=CC[C@H]3[C@@H]1[C@@]3(S(=O)(=O)c1ccccc1)C(=O)CC2
InChIInChI=1S/C23H32O4SSi/c1-21(2,3)29(4,5)27-16-22-14-9-12-18-20(22)23(18,19(24)13-15-22)28(25,26)17-10-7-6-8-11-17/h6-11,14,18,20H,12-13,15-16H2,1-5H3/t18-,20-,22-,23-/m0/s1
InChIKeyJPYBVYSHWWMVSB-HMNCIZAVSA-N
MW432.66 g/mol
LogP4.78
Rot. Bonds5

About (1S,2R,6S,10S)-2-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one

(1S,2R,6S,10S)-2-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one (PubChem CID 134864914) has the molecular formula C23H32O4SSi and a molecular weight of 432.66 g/mol. Its IUPAC name is (1S,2R,6S,10S)-2-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one.

Molecular Properties

Compound Name(1S,2R,6S,10S)-2-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one
PubChem CID134864914
Molecular FormulaC23H32O4SSi
Molecular Weight432.66 g/mol
Exact Mass432.18
IUPAC Name(1S,2R,6S,10S)-2-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@]12C=CC[C@H]3[C@@H]1[C@@]3(S(=O)(=O)c1ccccc1)C(=O)CC2
InChIInChI=1S/C23H32O4SSi/c1-21(2,3)29(4,5)27-16-22-14-9-12-18-20(22)23(18,19(24)13-15-22)28(25,26)17-10-7-6-8-11-17/h6-11,14,18,20H,12-13,15-16H2,1-5H3/t18-,20-,22-,23-/m0/s1
InChIKeyJPYBVYSHWWMVSB-HMNCIZAVSA-N
XLogP4.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.66
LogP ≤ 54.78
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

(1S,2R,6R,10S)-2-(benzenesulfonyl)-6-methyltricyclo[4.4.0.02,10]dec-7-en-3-one
CID 16069675
(1S,2R,6S,10S)-2-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one
CID 49765366
cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one
CID 46894315
(4aR,4bR,8aS,10aS)-8a-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one
CID 11260600
trans-(3R,4R)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
CID 11395377
trans-(3R,4R)-2-(benzenesulfonyl)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
CID 11421311
4-(benzenesulfonyl)-4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]butan-2-one
CID 21604586
4-(benzenesulfonyl)-4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one
CID 21604590
(2AS,3AR,5S,6AR,7AS)-5-([[Tert-butyl(dimethyl)silyl]oxy]methyl)-5,7A-dimethyl-3A-(phenylsulfonyl)decahydro-3H-cyclobuta[F]inden-3-one
CID 99771724
ethyl 2-[(1S,3aS,7aS)-4-(benzenesulfonyl)-7a-methyl-4-(4-methyl-4-triethylsilyloxypentyl)-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate
CID 101088602
cis-(3S,5R)-3-(benzenesulfonylmethyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
CID 101223021
(1S,2S,6S,10R)-2-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one
CID 101463188

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,10S)-2-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one?
The IUPAC name of (1S,2R,6S,10S)-2-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one (CID 134864914) is (1S,2R,6S,10S)-2-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one.
What is the SMILES notation for (1S,2R,6S,10S)-2-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one?
The canonical SMILES for (1S,2R,6S,10S)-2-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one is CC(C)(C)[Si](C)(C)OC[C@@]12C=CC[C@H]3[C@@H]1[C@@]3(S(=O)(=O)c1ccccc1)C(=O)CC2.
What is the InChIKey of (1S,2R,6S,10S)-2-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one?
The InChIKey is JPYBVYSHWWMVSB-HMNCIZAVSA-N. The full InChI is InChI=1S/C23H32O4SSi/c1-21(2,3)29(4,5)27-16-22-14-9-12-18-20(22)23(18,19(24)13-15-22)28(25,26)17-10-7-6-8-11-17/h6-11,14,18,20H,12-13,15-16H2,1-5H3/t18-,20-,22-,23-/m0/s1.
What are the key properties of (1S,2R,6S,10S)-2-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one?
(1S,2R,6S,10S)-2-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one has a molecular weight of 432.66 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,10S)-2-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one is sourced from PubChem (CID 134864914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).