(2R,4E,6E,8E,10E,12R,13R)-2,12,13-tris[[tert-butyl(dimethyl)silyl]oxy]pentadeca-4,6,8,10,14-pentaen-3-one

C33H62O4Si3 — CID 132607458

IUPAC(2R,4E,6E,8E,10E,12R,13R)-2,12,13-tris[[tert-butyl(dimethyl)silyl]oxy]pentadeca-4,6,8,10,14-pentaen-3-one
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/C=C/C=C/C=C/C(=O)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H62O4Si3/c1-18-29(36-39(14,15)32(6,7)8)30(37-40(16,17)33(9,10)11)26-24-22-20-19-21-23-25-28(34)27(2)35-38(12,13)31(3,4)5/h18-27,29-30H,1H2,2-17H3/b21-19+,22-20+,25-23+,26-24+/t27-,29-,30-/m1/s1
InChIKeyQELBBXWPSRKTCC-YBABXLHOSA-N
MW607.11 g/mol
LogP10.16
Rot. Bonds14

About (2R,4E,6E,8E,10E,12R,13R)-2,12,13-tris[[tert-butyl(dimethyl)silyl]oxy]pentadeca-4,6,8,10,14-pentaen-3-one

(2R,4E,6E,8E,10E,12R,13R)-2,12,13-tris[[tert-butyl(dimethyl)silyl]oxy]pentadeca-4,6,8,10,14-pentaen-3-one (PubChem CID 132607458) has the molecular formula C33H62O4Si3 and a molecular weight of 607.11 g/mol. Its IUPAC name is (2R,4E,6E,8E,10E,12R,13R)-2,12,13-tris[[tert-butyl(dimethyl)silyl]oxy]pentadeca-4,6,8,10,14-pentaen-3-one.

Molecular Properties

Compound Name(2R,4E,6E,8E,10E,12R,13R)-2,12,13-tris[[tert-butyl(dimethyl)silyl]oxy]pentadeca-4,6,8,10,14-pentaen-3-one
PubChem CID132607458
Molecular FormulaC33H62O4Si3
Molecular Weight607.11 g/mol
Exact Mass606.40
IUPAC Name(2R,4E,6E,8E,10E,12R,13R)-2,12,13-tris[[tert-butyl(dimethyl)silyl]oxy]pentadeca-4,6,8,10,14-pentaen-3-one
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/C=C/C=C/C=C/C(=O)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H62O4Si3/c1-18-29(36-39(14,15)32(6,7)8)30(37-40(16,17)33(9,10)11)26-24-22-20-19-21-23-25-28(34)27(2)35-38(12,13)31(3,4)5/h18-27,29-30H,1H2,2-17H3/b21-19+,22-20+,25-23+,26-24+/t27-,29-,30-/m1/s1
InChIKeyQELBBXWPSRKTCC-YBABXLHOSA-N
XLogP10.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.11
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2R,4E,6E,8E,10E,12R,13R)-2,12,13-tris[[tert-butyl(dimethyl)silyl]oxy]pentadeca-4,6,8,10,14-pentaen-3-one with MolForge

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Related Compounds

(2E,4E,6E,8R,9R)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]undeca-2,4,6,10-tetraenal
CID 132607456
(Z,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]hex-3-en-2-one
CID 140753656
(2E,4S,5S,6E)-4,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienal
CID 10052206
(2E,4S,6E,8S,9S,10E)-4,8,9,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,10-trien-5-one
CID 10327368
(2E,4R,6E,8S,9S,10E)-4,8,9,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,10-trien-5-one
CID 10372552
(3E,5R,6R,7E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]deca-3,7-diene-2,9-dione
CID 11373685
(E,2S)-2,7-bis[tri(propan-2-yl)silyloxy]hept-4-en-3-one
CID 101029085
(2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienedial
CID 101166727
(Z,2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-4-en-3-one
CID 177421928

Frequently Asked Questions

What is the IUPAC name of (2R,4E,6E,8E,10E,12R,13R)-2,12,13-tris[[tert-butyl(dimethyl)silyl]oxy]pentadeca-4,6,8,10,14-pentaen-3-one?
The IUPAC name of (2R,4E,6E,8E,10E,12R,13R)-2,12,13-tris[[tert-butyl(dimethyl)silyl]oxy]pentadeca-4,6,8,10,14-pentaen-3-one (CID 132607458) is (2R,4E,6E,8E,10E,12R,13R)-2,12,13-tris[[tert-butyl(dimethyl)silyl]oxy]pentadeca-4,6,8,10,14-pentaen-3-one.
What is the SMILES notation for (2R,4E,6E,8E,10E,12R,13R)-2,12,13-tris[[tert-butyl(dimethyl)silyl]oxy]pentadeca-4,6,8,10,14-pentaen-3-one?
The canonical SMILES for (2R,4E,6E,8E,10E,12R,13R)-2,12,13-tris[[tert-butyl(dimethyl)silyl]oxy]pentadeca-4,6,8,10,14-pentaen-3-one is C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/C=C/C=C/C=C/C(=O)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,4E,6E,8E,10E,12R,13R)-2,12,13-tris[[tert-butyl(dimethyl)silyl]oxy]pentadeca-4,6,8,10,14-pentaen-3-one?
The InChIKey is QELBBXWPSRKTCC-YBABXLHOSA-N. The full InChI is InChI=1S/C33H62O4Si3/c1-18-29(36-39(14,15)32(6,7)8)30(37-40(16,17)33(9,10)11)26-24-22-20-19-21-23-25-28(34)27(2)35-38(12,13)31(3,4)5/h18-27,29-30H,1H2,2-17H3/b21-19+,22-20+,25-23+,26-24+/t27-,29-,30-/m1/s1.
What are the key properties of (2R,4E,6E,8E,10E,12R,13R)-2,12,13-tris[[tert-butyl(dimethyl)silyl]oxy]pentadeca-4,6,8,10,14-pentaen-3-one?
(2R,4E,6E,8E,10E,12R,13R)-2,12,13-tris[[tert-butyl(dimethyl)silyl]oxy]pentadeca-4,6,8,10,14-pentaen-3-one has a molecular weight of 607.11 g/mol, XLogP of 10.16, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4E,6E,8E,10E,12R,13R)-2,12,13-tris[[tert-butyl(dimethyl)silyl]oxy]pentadeca-4,6,8,10,14-pentaen-3-one is sourced from PubChem (CID 132607458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).