(1S,2S,4R,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one

C29H50O2Si — CID 71724202

IUPAC(1S,2S,4R,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC/C=C\C[C@H]1C(=O)[C@@H]2[C@H]([C@@H]1CCCCCCCCO[Si](C)(C)C(C)(C)C)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C29H50O2Si/c1-7-8-13-17-25-24(26-22-18-19-23(21-22)27(26)28(25)30)16-14-11-9-10-12-15-20-31-32(5,6)29(2,3)4/h8,13,18-19,22-27H,7,9-12,14-17,20-21H2,1-6H3/b13-8-/t22-,23+,24+,25+,26-,27-/m0/s1
InChIKeyOQVNTYHRBXJJSL-CEDBKBNCSA-N
MW458.80 g/mol
LogP8.35
Rot. Bonds13

About (1S,2S,4R,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one

(1S,2S,4R,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 71724202) has the molecular formula C29H50O2Si and a molecular weight of 458.80 g/mol. Its IUPAC name is (1S,2S,4R,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1S,2S,4R,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID71724202
Molecular FormulaC29H50O2Si
Molecular Weight458.80 g/mol
Exact Mass458.36
IUPAC Name(1S,2S,4R,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC/C=C\C[C@H]1C(=O)[C@@H]2[C@H]([C@@H]1CCCCCCCCO[Si](C)(C)C(C)(C)C)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C29H50O2Si/c1-7-8-13-17-25-24(26-22-18-19-23(21-22)27(26)28(25)30)16-14-11-9-10-12-15-20-31-32(5,6)29(2,3)4/h8,13,18-19,22-27H,7,9-12,14-17,20-21H2,1-6H3/b13-8-/t22-,23+,24+,25+,26-,27-/m0/s1
InChIKeyOQVNTYHRBXJJSL-CEDBKBNCSA-N
XLogP8.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.80
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,2S,4R,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1S,2S,4R,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one (CID 71724202) is (1S,2S,4R,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1S,2S,4R,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1S,2S,4R,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one is CC/C=C\C[C@H]1C(=O)[C@@H]2[C@H]([C@@H]1CCCCCCCCO[Si](C)(C)C(C)(C)C)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2S,4R,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is OQVNTYHRBXJJSL-CEDBKBNCSA-N. The full InChI is InChI=1S/C29H50O2Si/c1-7-8-13-17-25-24(26-22-18-19-23(21-22)27(26)28(25)30)16-14-11-9-10-12-15-20-31-32(5,6)29(2,3)4/h8,13,18-19,22-27H,7,9-12,14-17,20-21H2,1-6H3/b13-8-/t22-,23+,24+,25+,26-,27-/m0/s1.
What are the key properties of (1S,2S,4R,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one?
(1S,2S,4R,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 458.80 g/mol, XLogP of 8.35, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 71724202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).