(1S,3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-1-ol

C14H26O2Si — CID 10879669

IUPAC(1S,3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@H]2[C@H]1C=C[C@@H]2O
InChIInChI=1S/C14H26O2Si/c1-14(2,3)17(4,5)16-13-9-7-10-11(13)6-8-12(10)15/h6,8,10-13,15H,7,9H2,1-5H3/t10-,11-,12+,13-/m1/s1
InChIKeyFAYGCHNMQPELOJ-FVCCEPFGSA-N
MW254.45 g/mol
LogP3.33
Rot. Bonds2

About (1S,3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-1-ol

(1S,3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-1-ol (PubChem CID 10879669) has the molecular formula C14H26O2Si and a molecular weight of 254.45 g/mol. Its IUPAC name is (1S,3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-1-ol.

Molecular Properties

Compound Name(1S,3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-1-ol
PubChem CID10879669
Molecular FormulaC14H26O2Si
Molecular Weight254.45 g/mol
Exact Mass254.17
IUPAC Name(1S,3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@H]2[C@H]1C=C[C@@H]2O
InChIInChI=1S/C14H26O2Si/c1-14(2,3)17(4,5)16-13-9-7-10-11(13)6-8-12(10)15/h6,8,10-13,15H,7,9H2,1-5H3/t10-,11-,12+,13-/m1/s1
InChIKeyFAYGCHNMQPELOJ-FVCCEPFGSA-N
XLogP3.33
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-pent-2-enyl]cyclopentyl]methanol
CID 15343617
(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
(3R,4R,5R)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol
CID 134870373
(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
(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
[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol
CID 18609021
(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
CID 22850299
(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
CID 22850300
(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
CID 22850301

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-1-ol?
The IUPAC name of (1S,3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-1-ol (CID 10879669) is (1S,3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-1-ol.
What is the SMILES notation for (1S,3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-1-ol?
The canonical SMILES for (1S,3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-1-ol is CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@H]2[C@H]1C=C[C@@H]2O.
What is the InChIKey of (1S,3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-1-ol?
The InChIKey is FAYGCHNMQPELOJ-FVCCEPFGSA-N. The full InChI is InChI=1S/C14H26O2Si/c1-14(2,3)17(4,5)16-13-9-7-10-11(13)6-8-12(10)15/h6,8,10-13,15H,7,9H2,1-5H3/t10-,11-,12+,13-/m1/s1.
What are the key properties of (1S,3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-1-ol?
(1S,3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-1-ol has a molecular weight of 254.45 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-1-ol is sourced from PubChem (CID 10879669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).