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

C34H38O4SSi — CID 101463188

IUPAC(1S,2S,6S,10R)-2-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one
SMILESCC(C)(C)[Si](OCC[C@@]12C=CC[C@@H]3[C@@H]1[C@]3(S(=O)(=O)c1ccccc1)C(=O)CC2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H38O4SSi/c1-32(2,3)40(27-16-9-5-10-17-27,28-18-11-6-12-19-28)38-25-24-33-22-13-20-29-31(33)34(29,30(35)21-23-33)39(36,37)26-14-7-4-8-15-26/h4-19,22,29,31H,20-21,23-25H2,1-3H3/t29-,31+,33+,34-/m1/s1
InChIKeyYIWFDMQPALKZNB-NQCMMUDKSA-N
MW570.83 g/mol
LogP5.72
Rot. Bonds8

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

(1S,2S,6S,10R)-2-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one (PubChem CID 101463188) has the molecular formula C34H38O4SSi and a molecular weight of 570.83 g/mol. Its IUPAC name is (1S,2S,6S,10R)-2-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one.

Molecular Properties

Compound Name(1S,2S,6S,10R)-2-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one
PubChem CID101463188
Molecular FormulaC34H38O4SSi
Molecular Weight570.83 g/mol
Exact Mass570.23
IUPAC Name(1S,2S,6S,10R)-2-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one
SMILESCC(C)(C)[Si](OCC[C@@]12C=CC[C@@H]3[C@@H]1[C@]3(S(=O)(=O)c1ccccc1)C(=O)CC2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H38O4SSi/c1-32(2,3)40(27-16-9-5-10-17-27,28-18-11-6-12-19-28)38-25-24-33-22-13-20-29-31(33)34(29,30(35)21-23-33)39(36,37)26-14-7-4-8-15-26/h4-19,22,29,31H,20-21,23-25H2,1-3H3/t29-,31+,33+,34-/m1/s1
InChIKeyYIWFDMQPALKZNB-NQCMMUDKSA-N
XLogP5.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.83
LogP ≤ 55.72
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'}

Analyze (1S,2S,6S,10R)-2-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one with MolForge

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Related Compounds

(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
(1R,4aS,8R,8aR)-1-(benzenesulfonyl)-4a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-phenylsulfanyl-1,3,4,7,8,8a-hexahydronaphthalen-2-one
CID 134837526
(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
(3S,3aR,5aS,8aR,8bR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-phenylsulfanyl-8b-prop-2-enyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one
CID 11146374
(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
(1R,5R)-2-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4,4-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-6-ene-3,9-dione
CID 101499623

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,10R)-2-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one?
The IUPAC name of (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) is (1S,2S,6S,10R)-2-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one.
What is the SMILES notation for (1S,2S,6S,10R)-2-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one?
The canonical SMILES for (1S,2S,6S,10R)-2-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one is CC(C)(C)[Si](OCC[C@@]12C=CC[C@@H]3[C@@H]1[C@]3(S(=O)(=O)c1ccccc1)C(=O)CC2)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,2S,6S,10R)-2-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one?
The InChIKey is YIWFDMQPALKZNB-NQCMMUDKSA-N. The full InChI is InChI=1S/C34H38O4SSi/c1-32(2,3)40(27-16-9-5-10-17-27,28-18-11-6-12-19-28)38-25-24-33-22-13-20-29-31(33)34(29,30(35)21-23-33)39(36,37)26-14-7-4-8-15-26/h4-19,22,29,31H,20-21,23-25H2,1-3H3/t29-,31+,33+,34-/m1/s1.
What are the key properties of (1S,2S,6S,10R)-2-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one?
(1S,2S,6S,10R)-2-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one has a molecular weight of 570.83 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,10R)-2-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one is sourced from PubChem (CID 101463188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).