[6-[(1S,3aR,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane

C32H51NO3S2Si — CID 102130877

IUPAC[6-[(1S,3aR,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)OC(C)(C)CCCC(C)[C@@H]1CC[C@H]2/C(=C/CS(=O)(=O)c3nc4ccccc4s3)CCC[C@@H]21
InChIInChI=1S/C32H51NO3S2Si/c1-7-39(8-2,9-3)36-32(5,6)22-13-14-24(4)26-19-20-27-25(15-12-16-28(26)27)21-23-38(34,35)31-33-29-17-10-11-18-30(29)37-31/h10-11,17-18,21,24,26-28H,7-9,12-16,19-20,22-23H2,1-6H3/b25-21+/t24?,26-,27-,28+/m0/s1
InChIKeyQNKYHJPOQVBMAB-YDXLUEQXSA-N
MW589.98 g/mol
LogP9.43
Rot. Bonds13

About [6-[(1S,3aR,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane

[6-[(1S,3aR,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane (PubChem CID 102130877) has the molecular formula C32H51NO3S2Si and a molecular weight of 589.98 g/mol. Its IUPAC name is [6-[(1S,3aR,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[6-[(1S,3aR,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane
PubChem CID102130877
Molecular FormulaC32H51NO3S2Si
Molecular Weight589.98 g/mol
Exact Mass589.31
IUPAC Name[6-[(1S,3aR,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)OC(C)(C)CCCC(C)[C@@H]1CC[C@H]2/C(=C/CS(=O)(=O)c3nc4ccccc4s3)CCC[C@@H]21
InChIInChI=1S/C32H51NO3S2Si/c1-7-39(8-2,9-3)36-32(5,6)22-13-14-24(4)26-19-20-27-25(15-12-16-28(26)27)21-23-38(34,35)31-33-29-17-10-11-18-30(29)37-31/h10-11,17-18,21,24,26-28H,7-9,12-16,19-20,22-23H2,1-6H3/b25-21+/t24?,26-,27-,28+/m0/s1
InChIKeyQNKYHJPOQVBMAB-YDXLUEQXSA-N
XLogP9.43
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.98
LogP ≤ 59.43
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

(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(6R)-6-[(1R,3aS,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfonyl-1,3-benzothiazole;(6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(1R,3aR,4S,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;carbon dioxide;methane
CID 161302507
2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066
methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate
CID 101477114
2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
CID 18697962
2-[(E,4S,5S)-5-methoxy-2,4-dimethyl-6-phenylhex-2-enyl]sulfonyl-1,3-benzothiazole
CID 102124095
2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
CID 3530189
tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172525
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CID 101459308
2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole
CID 135132913
tert-butyl N-[4-[(E)-4-(1,3-benzothiazol-2-ylsulfonyl)-3-methylbut-2-enyl]cyclohexyl]carbamate
CID 25132204
[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane
CID 11827319
1-[(3S)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)pyrrolidin-1-yl]propan-1-one
CID 58452853

Frequently Asked Questions

What is the IUPAC name of [6-[(1S,3aR,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane?
The IUPAC name of [6-[(1S,3aR,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane (CID 102130877) is [6-[(1S,3aR,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane.
What is the SMILES notation for [6-[(1S,3aR,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane?
The canonical SMILES for [6-[(1S,3aR,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane is CC[Si](CC)(CC)OC(C)(C)CCCC(C)[C@@H]1CC[C@H]2/C(=C/CS(=O)(=O)c3nc4ccccc4s3)CCC[C@@H]21.
What is the InChIKey of [6-[(1S,3aR,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane?
The InChIKey is QNKYHJPOQVBMAB-YDXLUEQXSA-N. The full InChI is InChI=1S/C32H51NO3S2Si/c1-7-39(8-2,9-3)36-32(5,6)22-13-14-24(4)26-19-20-27-25(15-12-16-28(26)27)21-23-38(34,35)31-33-29-17-10-11-18-30(29)37-31/h10-11,17-18,21,24,26-28H,7-9,12-16,19-20,22-23H2,1-6H3/b25-21+/t24?,26-,27-,28+/m0/s1.
What are the key properties of [6-[(1S,3aR,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane?
[6-[(1S,3aR,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane has a molecular weight of 589.98 g/mol, XLogP of 9.43, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(1S,3aR,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane is sourced from PubChem (CID 102130877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).