(1R,4aS,8R,8aR)-1-(benzenesulfonyl)-4a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-phenylsulfanyl-1,3,4,7,8,8a-hexahydronaphthalen-2-one

C40H44O4S2Si — CID 134837526

IUPAC(1R,4aS,8R,8aR)-1-(benzenesulfonyl)-4a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-phenylsulfanyl-1,3,4,7,8,8a-hexahydronaphthalen-2-one
SMILESCC(C)(C)[Si](OCC[C@@]12C=CC[C@@H](Sc3ccccc3)[C@@H]1[C@@H](S(=O)(=O)c1ccccc1)C(=O)CC2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H44O4S2Si/c1-39(2,3)47(33-21-12-6-13-22-33,34-23-14-7-15-24-34)44-30-29-40-27-16-25-36(45-31-17-8-4-9-18-31)37(40)38(35(41)26-28-40)46(42,43)32-19-10-5-11-20-32/h4-24,27,36-38H,25-26,28-30H2,1-3H3/t36-,37-,38+,40+/m1/s1
InChIKeyCHDIEYAOBFYZLK-IANLCWGBSA-N
MW681.01 g/mol
LogP7.88
Rot. Bonds10

About (1R,4aS,8R,8aR)-1-(benzenesulfonyl)-4a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-phenylsulfanyl-1,3,4,7,8,8a-hexahydronaphthalen-2-one

(1R,4aS,8R,8aR)-1-(benzenesulfonyl)-4a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-phenylsulfanyl-1,3,4,7,8,8a-hexahydronaphthalen-2-one (PubChem CID 134837526) has the molecular formula C40H44O4S2Si and a molecular weight of 681.01 g/mol. Its IUPAC name is (1R,4aS,8R,8aR)-1-(benzenesulfonyl)-4a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-phenylsulfanyl-1,3,4,7,8,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(1R,4aS,8R,8aR)-1-(benzenesulfonyl)-4a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-phenylsulfanyl-1,3,4,7,8,8a-hexahydronaphthalen-2-one
PubChem CID134837526
Molecular FormulaC40H44O4S2Si
Molecular Weight681.01 g/mol
Exact Mass680.25
IUPAC Name(1R,4aS,8R,8aR)-1-(benzenesulfonyl)-4a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-phenylsulfanyl-1,3,4,7,8,8a-hexahydronaphthalen-2-one
SMILESCC(C)(C)[Si](OCC[C@@]12C=CC[C@@H](Sc3ccccc3)[C@@H]1[C@@H](S(=O)(=O)c1ccccc1)C(=O)CC2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H44O4S2Si/c1-39(2,3)47(33-21-12-6-13-22-33,34-23-14-7-15-24-34)44-30-29-40-27-16-25-36(45-31-17-8-4-9-18-31)37(40)38(35(41)26-28-40)46(42,43)32-19-10-5-11-20-32/h4-24,27,36-38H,25-26,28-30H2,1-3H3/t36-,37-,38+,40+/m1/s1
InChIKeyCHDIEYAOBFYZLK-IANLCWGBSA-N
XLogP7.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.01
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8R,8aR)-1-(benzenesulfonyl)-4a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-phenylsulfanyl-1,3,4,7,8,8a-hexahydronaphthalen-2-one?
The IUPAC name of (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) is (1R,4aS,8R,8aR)-1-(benzenesulfonyl)-4a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-phenylsulfanyl-1,3,4,7,8,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for (1R,4aS,8R,8aR)-1-(benzenesulfonyl)-4a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-phenylsulfanyl-1,3,4,7,8,8a-hexahydronaphthalen-2-one?
The canonical SMILES for (1R,4aS,8R,8aR)-1-(benzenesulfonyl)-4a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-phenylsulfanyl-1,3,4,7,8,8a-hexahydronaphthalen-2-one is CC(C)(C)[Si](OCC[C@@]12C=CC[C@@H](Sc3ccccc3)[C@@H]1[C@@H](S(=O)(=O)c1ccccc1)C(=O)CC2)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,4aS,8R,8aR)-1-(benzenesulfonyl)-4a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-phenylsulfanyl-1,3,4,7,8,8a-hexahydronaphthalen-2-one?
The InChIKey is CHDIEYAOBFYZLK-IANLCWGBSA-N. The full InChI is InChI=1S/C40H44O4S2Si/c1-39(2,3)47(33-21-12-6-13-22-33,34-23-14-7-15-24-34)44-30-29-40-27-16-25-36(45-31-17-8-4-9-18-31)37(40)38(35(41)26-28-40)46(42,43)32-19-10-5-11-20-32/h4-24,27,36-38H,25-26,28-30H2,1-3H3/t36-,37-,38+,40+/m1/s1.
What are the key properties of (1R,4aS,8R,8aR)-1-(benzenesulfonyl)-4a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-phenylsulfanyl-1,3,4,7,8,8a-hexahydronaphthalen-2-one?
(1R,4aS,8R,8aR)-1-(benzenesulfonyl)-4a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-phenylsulfanyl-1,3,4,7,8,8a-hexahydronaphthalen-2-one has a molecular weight of 681.01 g/mol, XLogP of 7.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8R,8aR)-1-(benzenesulfonyl)-4a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-phenylsulfanyl-1,3,4,7,8,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 134837526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).