(3R,3aS,6aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol

C17H32O2Si — CID 10780292

IUPAC(3R,3aS,6aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol
SMILESCC(C)(C)[Si](C)(C)OC/C=C/[C@H]1CC[C@H]2CCC[C@]21O
InChIInChI=1S/C17H32O2Si/c1-16(2,3)20(4,5)19-13-7-9-15-11-10-14-8-6-12-17(14,15)18/h7,9,14-15,18H,6,8,10-13H2,1-5H3/b9-7+/t14-,15+,17+/m1/s1
InChIKeyDUPZRHFCSCYOAV-FVVZNRONSA-N
MW296.53 g/mol
LogP4.51
Rot. Bonds4

About (3R,3aS,6aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol

(3R,3aS,6aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol (PubChem CID 10780292) has the molecular formula C17H32O2Si and a molecular weight of 296.53 g/mol. Its IUPAC name is (3R,3aS,6aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol.

Molecular Properties

Compound Name(3R,3aS,6aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol
PubChem CID10780292
Molecular FormulaC17H32O2Si
Molecular Weight296.53 g/mol
Exact Mass296.22
IUPAC Name(3R,3aS,6aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol
SMILESCC(C)(C)[Si](C)(C)OC/C=C/[C@H]1CC[C@H]2CCC[C@]21O
InChIInChI=1S/C17H32O2Si/c1-16(2,3)20(4,5)19-13-7-9-15-11-10-14-8-6-12-17(14,15)18/h7,9,14-15,18H,6,8,10-13H2,1-5H3/b9-7+/t14-,15+,17+/m1/s1
InChIKeyDUPZRHFCSCYOAV-FVVZNRONSA-N
XLogP4.51
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.53
LogP ≤ 54.51
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'}

Analyze (3R,3aS,6aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol with MolForge

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Related Compounds

[(2E)-2-[(3aS,6aR)-6a-triethylsilyloxy-2,3,3a,4,5,6-hexahydropentalen-1-ylidene]ethoxy]-tert-butyl-dimethylsilane
CID 46901140
tert-butyl-[(E,3S,5S)-1-[2-[tert-butyl(dimethyl)silyl]oxy-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]-5-methylnon-1-en-3-yl]oxy-dimethylsilane
CID 151650976
(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
[(2R,3S,3aS,6aS)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane
CID 18609003
[(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,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
(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
CID 22850303
(3aS,4S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
CID 22850336
[(3S)-1-[(1S,3aS,4S,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 54155204
[(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
5-[(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]pentan-1-ol
CID 54312536

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol?
The IUPAC name of (3R,3aS,6aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol (CID 10780292) is (3R,3aS,6aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol.
What is the SMILES notation for (3R,3aS,6aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol?
The canonical SMILES for (3R,3aS,6aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol is CC(C)(C)[Si](C)(C)OC/C=C/[C@H]1CC[C@H]2CCC[C@]21O.
What is the InChIKey of (3R,3aS,6aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol?
The InChIKey is DUPZRHFCSCYOAV-FVVZNRONSA-N. The full InChI is InChI=1S/C17H32O2Si/c1-16(2,3)20(4,5)19-13-7-9-15-11-10-14-8-6-12-17(14,15)18/h7,9,14-15,18H,6,8,10-13H2,1-5H3/b9-7+/t14-,15+,17+/m1/s1.
What are the key properties of (3R,3aS,6aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol?
(3R,3aS,6aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol has a molecular weight of 296.53 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol is sourced from PubChem (CID 10780292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).