(5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-ol

C32H56O4Si — CID 11071552

IUPAC(5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-ol
SMILESCCCCCC(/C=C/C1=C2C/C(=C/CCCCOC3CCCCO3)CC2CC1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H56O4Si/c1-7-8-10-16-27(36-37(5,6)32(2,3)4)18-19-28-29-23-25(22-26(29)24-30(28)33)15-11-9-13-20-34-31-17-12-14-21-35-31/h15,18-19,26-27,30-31,33H,7-14,16-17,20-24H2,1-6H3/b19-18+,25-15+
InChIKeyNRLFAGBKIZYRTR-GWEXMFDOSA-N
MW532.88 g/mol
LogP8.62
Rot. Bonds14

About (5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-ol

(5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-ol (PubChem CID 11071552) has the molecular formula C32H56O4Si and a molecular weight of 532.88 g/mol. Its IUPAC name is (5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-ol.

Molecular Properties

Compound Name(5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-ol
PubChem CID11071552
Molecular FormulaC32H56O4Si
Molecular Weight532.88 g/mol
Exact Mass532.39
IUPAC Name(5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-ol
SMILESCCCCCC(/C=C/C1=C2C/C(=C/CCCCOC3CCCCO3)CC2CC1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H56O4Si/c1-7-8-10-16-27(36-37(5,6)32(2,3)4)18-19-28-29-23-25(22-26(29)24-30(28)33)15-11-9-13-20-34-31-17-12-14-21-35-31/h15,18-19,26-27,30-31,33H,7-14,16-17,20-24H2,1-6H3/b19-18+,25-15+
InChIKeyNRLFAGBKIZYRTR-GWEXMFDOSA-N
XLogP8.62
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.88
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-ol?
The IUPAC name of (5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-ol (CID 11071552) is (5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-ol.
What is the SMILES notation for (5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-ol?
The canonical SMILES for (5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-ol is CCCCCC(/C=C/C1=C2C/C(=C/CCCCOC3CCCCO3)CC2CC1O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-ol?
The InChIKey is NRLFAGBKIZYRTR-GWEXMFDOSA-N. The full InChI is InChI=1S/C32H56O4Si/c1-7-8-10-16-27(36-37(5,6)32(2,3)4)18-19-28-29-23-25(22-26(29)24-30(28)33)15-11-9-13-20-34-31-17-12-14-21-35-31/h15,18-19,26-27,30-31,33H,7-14,16-17,20-24H2,1-6H3/b19-18+,25-15+.
What are the key properties of (5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-ol?
(5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-ol has a molecular weight of 532.88 g/mol, XLogP of 8.62, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-ol is sourced from PubChem (CID 11071552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).