[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butoxy]-tert-butyl-diphenylsilane

C37H50O2Si — CID 10370431

IUPAC[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butoxy]-tert-butyl-diphenylsilane
SMILESC[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CC[C@H]2[C@@H](OCc3ccccc3)CCC[C@]12C
InChIInChI=1S/C37H50O2Si/c1-29(33-23-24-34-35(22-15-26-37(33,34)5)38-28-30-16-9-6-10-17-30)25-27-39-40(36(2,3)4,31-18-11-7-12-19-31)32-20-13-8-14-21-32/h6-14,16-21,29,33-35H,15,22-28H2,1-5H3/t29-,33-,34+,35+,37-/m1/s1
InChIKeyXKBXMSWGGRSQAE-UZEUDAEASA-N
MW554.89 g/mol
LogP8.39
Rot. Bonds10

About [(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butoxy]-tert-butyl-diphenylsilane

[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butoxy]-tert-butyl-diphenylsilane (PubChem CID 10370431) has the molecular formula C37H50O2Si and a molecular weight of 554.89 g/mol. Its IUPAC name is [(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butoxy]-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butoxy]-tert-butyl-diphenylsilane
PubChem CID10370431
Molecular FormulaC37H50O2Si
Molecular Weight554.89 g/mol
Exact Mass554.36
IUPAC Name[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butoxy]-tert-butyl-diphenylsilane
SMILESC[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CC[C@H]2[C@@H](OCc3ccccc3)CCC[C@]12C
InChIInChI=1S/C37H50O2Si/c1-29(33-23-24-34-35(22-15-26-37(33,34)5)38-28-30-16-9-6-10-17-30)25-27-39-40(36(2,3)4,31-18-11-7-12-19-31)32-20-13-8-14-21-32/h6-14,16-21,29,33-35H,15,22-28H2,1-5H3/t29-,33-,34+,35+,37-/m1/s1
InChIKeyXKBXMSWGGRSQAE-UZEUDAEASA-N
XLogP8.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.89
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butoxy]-tert-butyl-diphenylsilane with MolForge

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Related Compounds

(1S,4R,7aS)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroindene
CID 133268447
2-(7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propan-1-ol
CID 139704667
(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanal
CID 11141565
(4S,6R)-6-[(4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-4-trimethylsilylhept-1-en-4-ol
CID 10972276
(1R,4R,7aR)-1-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-7a-methyl-1,2,4,5,6,7-hexahydroinden-4-ol
CID 10322138
(4S,5R)-5-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-phenylmethoxypyrrolidin-2-one
CID 122224826
(5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxypiperidin-2-one
CID 101261245
[(1R,2S)-2-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]cyclopropyl]methanol
CID 11025376
(1R,3aR,4R,7aR)-4-(benzenesulfonyl)-7a-methyl-1-[(2R)-6-methyl-6-phenylmethoxyheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene
CID 10696612
[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
CID 58696807
tert-butyl-[[(4S)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy]-dimethylsilane
CID 58672922
benzyl N-[(1S,2R)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-1-[(E)-7-(methoxymethoxy)-4-oxohept-2-enyl]cyclopentyl]carbamate
CID 139262776

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butoxy]-tert-butyl-diphenylsilane?
The IUPAC name of [(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butoxy]-tert-butyl-diphenylsilane (CID 10370431) is [(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butoxy]-tert-butyl-diphenylsilane.
What is the SMILES notation for [(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butoxy]-tert-butyl-diphenylsilane?
The canonical SMILES for [(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butoxy]-tert-butyl-diphenylsilane is C[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CC[C@H]2[C@@H](OCc3ccccc3)CCC[C@]12C.
What is the InChIKey of [(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butoxy]-tert-butyl-diphenylsilane?
The InChIKey is XKBXMSWGGRSQAE-UZEUDAEASA-N. The full InChI is InChI=1S/C37H50O2Si/c1-29(33-23-24-34-35(22-15-26-37(33,34)5)38-28-30-16-9-6-10-17-30)25-27-39-40(36(2,3)4,31-18-11-7-12-19-31)32-20-13-8-14-21-32/h6-14,16-21,29,33-35H,15,22-28H2,1-5H3/t29-,33-,34+,35+,37-/m1/s1.
What are the key properties of [(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butoxy]-tert-butyl-diphenylsilane?
[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butoxy]-tert-butyl-diphenylsilane has a molecular weight of 554.89 g/mol, XLogP of 8.39, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butoxy]-tert-butyl-diphenylsilane is sourced from PubChem (CID 10370431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).