(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

C47H90O4Si3 — CID 10919885

IUPAC(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
SMILESCCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)/C=C/[C@@H](C/C=C\CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H90O4Si3/c1-23-38(5)44(51-54(21,22)47(14,15)16)40(7)43(48)39(6)34-36(3)28-27-29-37(4)35-41(24-2)31-32-42(50-53(19,20)46(11,12)13)30-25-26-33-49-52(17,18)45(8,9)10/h25-28,31-32,34-35,37-40,42,44H,23-24,29-30,33H2,1-22H3/b26-25-,28-27+,32-31+,36-34+,41-35-/t37-,38+,39-,40-,42-,44-/m1/s1
InChIKeyGMDFAHBTWUQOKY-VJEGEFMGSA-N
MW803.49 g/mol
LogP15.04
Rot. Bonds22

About (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

(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 (PubChem CID 10919885) has the molecular formula C47H90O4Si3 and a molecular weight of 803.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10919885
Molecular FormulaC47H90O4Si3
Molecular Weight803.49 g/mol
Exact Mass802.61
IUPAC Name(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
SMILESCCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)/C=C/[C@@H](C/C=C\CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H90O4Si3/c1-23-38(5)44(51-54(21,22)47(14,15)16)40(7)43(48)39(6)34-36(3)28-27-29-37(4)35-41(24-2)31-32-42(50-53(19,20)46(11,12)13)30-25-26-33-49-52(17,18)45(8,9)10/h25-28,31-32,34-35,37-40,42,44H,23-24,29-30,33H2,1-22H3/b26-25-,28-27+,32-31+,36-34+,41-35-/t37-,38+,39-,40-,42-,44-/m1/s1
InChIKeyGMDFAHBTWUQOKY-VJEGEFMGSA-N
XLogP15.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.49
LogP ≤ 515.04
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enal
CID 10250059
(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
(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
(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnon-6-en-3-one
CID 11472059
(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
CID 101187369
(3R,4S,5E,7E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnona-5,7-dien-2-one
CID 134852710
(5R,6S,7E,9E)-5,7,9-trimethyl-6-triethylsilyloxyundeca-7,9-dien-4-one
CID 134865994
(3S,4R,5S,7R,8E,10E,13R,14Z,16E)-15-ethyl-3,5,7,9,13-pentamethyl-17-[(2R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14,16-tetraen-6-one
CID 134887297
(2E,4R,6S,7S,8E,10S,11R,12S)-1,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,6,8,10,12-hexamethyldocosa-2,8-dien-5-one
CID 134940134
(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
(2R,3R,4S,5Z,8S,9R,10R,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid
CID 87987141
(2R,3R,4S,8S,9R,10R,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid
CID 90933558

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)/C=C/[C@@H](C/C=C\CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is GMDFAHBTWUQOKY-VJEGEFMGSA-N. The full InChI is InChI=1S/C47H90O4Si3/c1-23-38(5)44(51-54(21,22)47(14,15)16)40(7)43(48)39(6)34-36(3)28-27-29-37(4)35-41(24-2)31-32-42(50-53(19,20)46(11,12)13)30-25-26-33-49-52(17,18)45(8,9)10/h25-28,31-32,34-35,37-40,42,44H,23-24,29-30,33H2,1-22H3/b26-25-,28-27+,32-31+,36-34+,41-35-/t37-,38+,39-,40-,42-,44-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 803.49 g/mol, XLogP of 15.04, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10919885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).