(7R,9Z,26Z,29R)-7,29-bis[[tert-butyl(dimethyl)silyl]oxy]pentatriaconta-9,26-dien-18-one

C47H94O3Si2 — CID 140736953

IUPAC(7R,9Z,26Z,29R)-7,29-bis[[tert-butyl(dimethyl)silyl]oxy]pentatriaconta-9,26-dien-18-one
SMILESCCCCCC[C@H](C/C=C\CCCCCCCC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H94O3Si2/c1-13-15-17-33-39-44(49-51(9,10)46(3,4)5)41-35-29-25-21-19-23-27-31-37-43(48)38-32-28-24-20-22-26-30-36-42-45(40-34-18-16-14-2)50-52(11,12)47(6,7)8/h29-30,35-36,44-45H,13-28,31-34,37-42H2,1-12H3/b35-29-,36-30-/t44-,45-/m1/s1
InChIKeyBOMOBMDNGKBNAX-QTPYYCMQSA-N
MW763.44 g/mol
LogP16.63
Rot. Bonds34

About (7R,9Z,26Z,29R)-7,29-bis[[tert-butyl(dimethyl)silyl]oxy]pentatriaconta-9,26-dien-18-one

(7R,9Z,26Z,29R)-7,29-bis[[tert-butyl(dimethyl)silyl]oxy]pentatriaconta-9,26-dien-18-one (PubChem CID 140736953) has the molecular formula C47H94O3Si2 and a molecular weight of 763.44 g/mol. Its IUPAC name is (7R,9Z,26Z,29R)-7,29-bis[[tert-butyl(dimethyl)silyl]oxy]pentatriaconta-9,26-dien-18-one.

Molecular Properties

Compound Name(7R,9Z,26Z,29R)-7,29-bis[[tert-butyl(dimethyl)silyl]oxy]pentatriaconta-9,26-dien-18-one
PubChem CID140736953
Molecular FormulaC47H94O3Si2
Molecular Weight763.44 g/mol
Exact Mass762.67
IUPAC Name(7R,9Z,26Z,29R)-7,29-bis[[tert-butyl(dimethyl)silyl]oxy]pentatriaconta-9,26-dien-18-one
SMILESCCCCCC[C@H](C/C=C\CCCCCCCC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H94O3Si2/c1-13-15-17-33-39-44(49-51(9,10)46(3,4)5)41-35-29-25-21-19-23-27-31-37-43(48)38-32-28-24-20-22-26-30-36-42-45(40-34-18-16-14-2)50-52(11,12)47(6,7)8/h29-30,35-36,44-45H,13-28,31-34,37-42H2,1-12H3/b35-29-,36-30-/t44-,45-/m1/s1
InChIKeyBOMOBMDNGKBNAX-QTPYYCMQSA-N
XLogP16.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.44
LogP ≤ 516.63
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of (7R,9Z,26Z,29R)-7,29-bis[[tert-butyl(dimethyl)silyl]oxy]pentatriaconta-9,26-dien-18-one?
The IUPAC name of (7R,9Z,26Z,29R)-7,29-bis[[tert-butyl(dimethyl)silyl]oxy]pentatriaconta-9,26-dien-18-one (CID 140736953) is (7R,9Z,26Z,29R)-7,29-bis[[tert-butyl(dimethyl)silyl]oxy]pentatriaconta-9,26-dien-18-one.
What is the SMILES notation for (7R,9Z,26Z,29R)-7,29-bis[[tert-butyl(dimethyl)silyl]oxy]pentatriaconta-9,26-dien-18-one?
The canonical SMILES for (7R,9Z,26Z,29R)-7,29-bis[[tert-butyl(dimethyl)silyl]oxy]pentatriaconta-9,26-dien-18-one is CCCCCC[C@H](C/C=C\CCCCCCCC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (7R,9Z,26Z,29R)-7,29-bis[[tert-butyl(dimethyl)silyl]oxy]pentatriaconta-9,26-dien-18-one?
The InChIKey is BOMOBMDNGKBNAX-QTPYYCMQSA-N. The full InChI is InChI=1S/C47H94O3Si2/c1-13-15-17-33-39-44(49-51(9,10)46(3,4)5)41-35-29-25-21-19-23-27-31-37-43(48)38-32-28-24-20-22-26-30-36-42-45(40-34-18-16-14-2)50-52(11,12)47(6,7)8/h29-30,35-36,44-45H,13-28,31-34,37-42H2,1-12H3/b35-29-,36-30-/t44-,45-/m1/s1.
What are the key properties of (7R,9Z,26Z,29R)-7,29-bis[[tert-butyl(dimethyl)silyl]oxy]pentatriaconta-9,26-dien-18-one?
(7R,9Z,26Z,29R)-7,29-bis[[tert-butyl(dimethyl)silyl]oxy]pentatriaconta-9,26-dien-18-one has a molecular weight of 763.44 g/mol, XLogP of 16.63, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9Z,26Z,29R)-7,29-bis[[tert-butyl(dimethyl)silyl]oxy]pentatriaconta-9,26-dien-18-one is sourced from PubChem (CID 140736953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).