(1S,2R,3R,3aS,6R,7S,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-7-ethenyl-2-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-ol

C28H54O3Si2 — CID 101362169

IUPAC(1S,2R,3R,3aS,6R,7S,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-7-ethenyl-2-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-ol
SMILESC=C[C@@H]1[C@H]2[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C=C[C@H]1CCC(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H54O3Si2/c1-14-22-21(16-15-19(2)30-32(10,11)27(4,5)6)17-18-23-24(22)25(29)20(3)26(23)31-33(12,13)28(7,8)9/h14,17-26,29H,1,15-16H2,2-13H3/t19?,20-,21-,22+,23+,24-,25-,26+/m1/s1
InChIKeyKKJXJGNTUVLFIP-YAJMSNPNSA-N
MW494.91 g/mol
LogP7.80
Rot. Bonds8

About (1S,2R,3R,3aS,6R,7S,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-7-ethenyl-2-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-ol

(1S,2R,3R,3aS,6R,7S,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-7-ethenyl-2-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-ol (PubChem CID 101362169) has the molecular formula C28H54O3Si2 and a molecular weight of 494.91 g/mol. Its IUPAC name is (1S,2R,3R,3aS,6R,7S,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-7-ethenyl-2-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1S,2R,3R,3aS,6R,7S,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-7-ethenyl-2-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-ol
PubChem CID101362169
Molecular FormulaC28H54O3Si2
Molecular Weight494.91 g/mol
Exact Mass494.36
IUPAC Name(1S,2R,3R,3aS,6R,7S,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-7-ethenyl-2-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-ol
SMILESC=C[C@@H]1[C@H]2[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C=C[C@H]1CCC(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H54O3Si2/c1-14-22-21(16-15-19(2)30-32(10,11)27(4,5)6)17-18-23-24(22)25(29)20(3)26(23)31-33(12,13)28(7,8)9/h14,17-26,29H,1,15-16H2,2-13H3/t19?,20-,21-,22+,23+,24-,25-,26+/m1/s1
InChIKeyKKJXJGNTUVLFIP-YAJMSNPNSA-N
XLogP7.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.91
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,3aS,6R,7S,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-7-ethenyl-2-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-ol with MolForge

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Related Compounds

[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-pent-2-enyl]cyclopentyl]methanol
CID 15343617
(1R,3aS,7R,8S,8aS)-1-methyl-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol
CID 44521476
(3R,4R,5R)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol
CID 134870373
4-[(1R,2S,3S,3aR,4S,5R,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethenyl-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]butan-2-yloxy-tert-butyl-dimethylsilane
CID 134872600
[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-bicyclo[2.2.1]hept-5-enyl]methanol
CID 134958606
(E,3S)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol
CID 134973152
(2S,4R)-4-[(1S,3S,4S)-4-(cyclohexen-1-yl)-2,2-dimethyl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol
CID 139253920
(2S,4R)-4-[(1S,3S,4S)-4-(cyclohexen-1-yl)-2,2-diethyl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol
CID 139253921
(2S,4R)-4-[(1S,3R,4R)-4-(cyclohexen-1-yl)-2,2-dimethyl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol
CID 139253926
(2S,4R)-4-[(1S,3R,4R)-4-(cyclohexen-1-yl)-2,2-diethyl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol
CID 139253927
[(1S,3R,3aR,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-inden-3a-yl]methanol
CID 154707123
[4-fluoro-1-[(1S)-2-[(Z)-hept-2-enyl]-3-hydroxy-5-methylcyclopentyl]octan-3-yl]oxy-dimethylsilanylium
CID 90908221

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,3aS,6R,7S,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-7-ethenyl-2-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-ol?
The IUPAC name of (1S,2R,3R,3aS,6R,7S,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-7-ethenyl-2-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-ol (CID 101362169) is (1S,2R,3R,3aS,6R,7S,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-7-ethenyl-2-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-ol.
What is the SMILES notation for (1S,2R,3R,3aS,6R,7S,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-7-ethenyl-2-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-ol?
The canonical SMILES for (1S,2R,3R,3aS,6R,7S,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-7-ethenyl-2-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-ol is C=C[C@@H]1[C@H]2[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C=C[C@H]1CCC(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,2R,3R,3aS,6R,7S,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-7-ethenyl-2-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-ol?
The InChIKey is KKJXJGNTUVLFIP-YAJMSNPNSA-N. The full InChI is InChI=1S/C28H54O3Si2/c1-14-22-21(16-15-19(2)30-32(10,11)27(4,5)6)17-18-23-24(22)25(29)20(3)26(23)31-33(12,13)28(7,8)9/h14,17-26,29H,1,15-16H2,2-13H3/t19?,20-,21-,22+,23+,24-,25-,26+/m1/s1.
What are the key properties of (1S,2R,3R,3aS,6R,7S,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-7-ethenyl-2-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-ol?
(1S,2R,3R,3aS,6R,7S,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-7-ethenyl-2-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-ol has a molecular weight of 494.91 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,3aS,6R,7S,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-7-ethenyl-2-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-ol is sourced from PubChem (CID 101362169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).