[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol

C29H56O3Si2 — CID 54218157

IUPAC[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol
SMILESCCCCC[C@@H](C=C[C@H]1[C@H]2CC(CO)=C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H56O3Si2/c1-12-13-14-15-24(31-33(8,9)28(2,3)4)16-17-25-26-19-22(21-30)18-23(26)20-27(25)32-34(10,11)29(5,6)7/h16-18,23-27,30H,12-15,19-21H2,1-11H3/t23-,24-,25-,26-,27+/m0/s1
InChIKeyQAQMDNQNKVRFBB-JSLVBRCRSA-N
MW508.94 g/mol
LogP8.48
Rot. Bonds11

About [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol

[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol (PubChem CID 54218157) has the molecular formula C29H56O3Si2 and a molecular weight of 508.94 g/mol. Its IUPAC name is [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol.

Molecular Properties

Compound Name[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol
PubChem CID54218157
Molecular FormulaC29H56O3Si2
Molecular Weight508.94 g/mol
Exact Mass508.38
IUPAC Name[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol
SMILESCCCCC[C@@H](C=C[C@H]1[C@H]2CC(CO)=C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H56O3Si2/c1-12-13-14-15-24(31-33(8,9)28(2,3)4)16-17-25-26-19-22(21-30)18-23(26)20-27(25)32-34(10,11)29(5,6)7/h16-18,23-27,30H,12-15,19-21H2,1-11H3/t23-,24-,25-,26-,27+/m0/s1
InChIKeyQAQMDNQNKVRFBB-JSLVBRCRSA-N
XLogP8.48
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.94
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol with MolForge

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Related Compounds

(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol
CID 91225739
(1Z,3S,12R,13S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1-en-3-ol
CID 101049806
(1R,2R,3aS,5E,6aS)-1-[(E,3S)-3-hydroxyoct-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
CID 134906274
[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-bicyclo[2.2.1]hept-5-enyl]methanol
CID 134958606
(1S,3R,4R,6S,7S,8E,11R,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-1,4-dimethyl-12-[(2R)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-ol
CID 134959576
(E,3S)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol
CID 134973152
[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl]methanol
CID 134974069
(1E,3R,12R,13S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1-en-3-ol
CID 135067891
(3aR,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-ol
CID 138968864
(1R,3aR,4S,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-3,3a,4,5,8,8a-hexahydro-2H-azulen-4-ol
CID 166444494
(1S,2RS,5S,6S,7R)-2-hydroxy-3-methylene-6-[(E,3S)-3-t-butyldimethylsilyloxy-1-octenyl]-7-t-butyldimethylsilyloxybicyclo[3.3.0]octane
CID 13955240
(1R,2R,3R,4S)-1-t-butyldimethylsilyloxy-2-[(E,3S)-3-t-butyldimethylsilyloxy-1-octenyl]-4-hydroxymethyl-3-(2-propynyl)cyclopentane
CID 13964339

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol?
The IUPAC name of [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol (CID 54218157) is [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol.
What is the SMILES notation for [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol?
The canonical SMILES for [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol is CCCCC[C@@H](C=C[C@H]1[C@H]2CC(CO)=C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol?
The InChIKey is QAQMDNQNKVRFBB-JSLVBRCRSA-N. The full InChI is InChI=1S/C29H56O3Si2/c1-12-13-14-15-24(31-33(8,9)28(2,3)4)16-17-25-26-19-22(21-30)18-23(26)20-27(25)32-34(10,11)29(5,6)7/h16-18,23-27,30H,12-15,19-21H2,1-11H3/t23-,24-,25-,26-,27+/m0/s1.
What are the key properties of [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol?
[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol has a molecular weight of 508.94 g/mol, XLogP of 8.48, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol is sourced from PubChem (CID 54218157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).