(3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-3,5,7,13-tetramethyl-15-trimethylsilyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one

C33H63BrO2Si2 — CID 11422242

IUPAC(3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-3,5,7,13-tetramethyl-15-trimethylsilyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one
SMILESCC/C(=C/[C@H](C)C/C=C/C(Br)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)CC)[Si](C)(C)C
InChIInChI=1S/C33H63BrO2Si2/c1-16-27(10)33(36-38(23(3)4,24(5)6)25(7)8)29(12)32(35)28(11)22-30(34)20-18-19-26(9)21-31(17-2)37(13,14)15/h18,20-29,33H,16-17,19H2,1-15H3/b20-18+,30-22-,31-21-/t26-,27+,28-,29-,33-/m1/s1
InChIKeyTVWVZOQDNVUTCO-GUORHLKNSA-N
MW627.94 g/mol
LogP11.51
Rot. Bonds17

About (3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-3,5,7,13-tetramethyl-15-trimethylsilyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one

(3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-3,5,7,13-tetramethyl-15-trimethylsilyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one (PubChem CID 11422242) has the molecular formula C33H63BrO2Si2 and a molecular weight of 627.94 g/mol. Its IUPAC name is (3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-3,5,7,13-tetramethyl-15-trimethylsilyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one.

Molecular Properties

Compound Name(3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-3,5,7,13-tetramethyl-15-trimethylsilyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one
PubChem CID11422242
Molecular FormulaC33H63BrO2Si2
Molecular Weight627.94 g/mol
Exact Mass626.35
IUPAC Name(3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-3,5,7,13-tetramethyl-15-trimethylsilyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one
SMILESCC/C(=C/[C@H](C)C/C=C/C(Br)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)CC)[Si](C)(C)C
InChIInChI=1S/C33H63BrO2Si2/c1-16-27(10)33(36-38(23(3)4,24(5)6)25(7)8)29(12)32(35)28(11)22-30(34)20-18-19-26(9)21-31(17-2)37(13,14)15/h18,20-29,33H,16-17,19H2,1-15H3/b20-18+,30-22-,31-21-/t26-,27+,28-,29-,33-/m1/s1
InChIKeyTVWVZOQDNVUTCO-GUORHLKNSA-N
XLogP11.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.94
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-3,5,7,13-tetramethyl-15-trimethylsilyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one with MolForge

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Related Compounds

(3S,4R,5S,7R,8E,10E,13R,14Z)-15-iodo-3,5,7,9,13-pentamethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one
CID 11467680
(3Z,5S,6S,7R,9S,11Z,13S,14R,15S)-14,16-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-6-trimethylsilyloxyhexadeca-1,3,11-trien-8-one
CID 134950439
(4S,5S,7R,8E,11S,12E)-4-[tert-butyl(dimethyl)silyl]oxy-5,7,9,11-tetramethyl-3-methylidenetetradeca-8,12-dien-6-one
CID 10024335
(3S,4R,5S,7R,8E,10E,13R,14Z,16E,18R,20Z)-4,18,22-tris[[tert-butyl(dimethyl)silyl]oxy]-15-ethyl-3,5,7,9,13-pentamethyldocosa-8,10,14,16,20-pentaen-6-one
CID 10919885
(3S,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-one
CID 10995240
(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20S,21S,22Z)-1,6,20,24-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-3,5,7,9,11,15,21-heptamethyltetracosa-2,10,12,16,18,22-hexaen-8-one
CID 11136844
(3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-15-iodo-3,5,7,13-tetramethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one
CID 11204696

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-3,5,7,13-tetramethyl-15-trimethylsilyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one?
The IUPAC name of (3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-3,5,7,13-tetramethyl-15-trimethylsilyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one (CID 11422242) is (3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-3,5,7,13-tetramethyl-15-trimethylsilyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one.
What is the SMILES notation for (3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-3,5,7,13-tetramethyl-15-trimethylsilyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one?
The canonical SMILES for (3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-3,5,7,13-tetramethyl-15-trimethylsilyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one is CC/C(=C/[C@H](C)C/C=C/C(Br)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)CC)[Si](C)(C)C.
What is the InChIKey of (3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-3,5,7,13-tetramethyl-15-trimethylsilyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one?
The InChIKey is TVWVZOQDNVUTCO-GUORHLKNSA-N. The full InChI is InChI=1S/C33H63BrO2Si2/c1-16-27(10)33(36-38(23(3)4,24(5)6)25(7)8)29(12)32(35)28(11)22-30(34)20-18-19-26(9)21-31(17-2)37(13,14)15/h18,20-29,33H,16-17,19H2,1-15H3/b20-18+,30-22-,31-21-/t26-,27+,28-,29-,33-/m1/s1.
What are the key properties of (3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-3,5,7,13-tetramethyl-15-trimethylsilyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one?
(3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-3,5,7,13-tetramethyl-15-trimethylsilyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one has a molecular weight of 627.94 g/mol, XLogP of 11.51, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-3,5,7,13-tetramethyl-15-trimethylsilyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one is sourced from PubChem (CID 11422242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).