(3E,5R,8S,13S,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5,13,14-trimethyl-5-triethylsilyloxy-1-oxacyclotetradec-3-en-9-yn-2-one

C28H52O4Si2 — CID 122375848

IUPAC(3E,5R,8S,13S,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5,13,14-trimethyl-5-triethylsilyloxy-1-oxacyclotetradec-3-en-9-yn-2-one
SMILESCC[Si](CC)(CC)O[C@@]1(C)/C=C/C(=O)O[C@H](C)[C@@H](C)CCC#C[C@@H](O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C28H52O4Si2/c1-12-34(13-2,14-3)32-28(9)21-19-25(31-33(10,11)27(6,7)8)18-16-15-17-23(4)24(5)30-26(29)20-22-28/h20,22-25H,12-15,17,19,21H2,1-11H3/b22-20+/t23-,24+,25+,28+/m0/s1
InChIKeyTYKAFJICNNUHEF-YKLSSPCMSA-N
MW508.89 g/mol
LogP7.86
Rot. Bonds7

About (3E,5R,8S,13S,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5,13,14-trimethyl-5-triethylsilyloxy-1-oxacyclotetradec-3-en-9-yn-2-one

(3E,5R,8S,13S,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5,13,14-trimethyl-5-triethylsilyloxy-1-oxacyclotetradec-3-en-9-yn-2-one (PubChem CID 122375848) has the molecular formula C28H52O4Si2 and a molecular weight of 508.89 g/mol. Its IUPAC name is (3E,5R,8S,13S,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5,13,14-trimethyl-5-triethylsilyloxy-1-oxacyclotetradec-3-en-9-yn-2-one.

Molecular Properties

Compound Name(3E,5R,8S,13S,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5,13,14-trimethyl-5-triethylsilyloxy-1-oxacyclotetradec-3-en-9-yn-2-one
PubChem CID122375848
Molecular FormulaC28H52O4Si2
Molecular Weight508.89 g/mol
Exact Mass508.34
IUPAC Name(3E,5R,8S,13S,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5,13,14-trimethyl-5-triethylsilyloxy-1-oxacyclotetradec-3-en-9-yn-2-one
SMILESCC[Si](CC)(CC)O[C@@]1(C)/C=C/C(=O)O[C@H](C)[C@@H](C)CCC#C[C@@H](O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C28H52O4Si2/c1-12-34(13-2,14-3)32-28(9)21-19-25(31-33(10,11)27(6,7)8)18-16-15-17-23(4)24(5)30-26(29)20-22-28/h20,22-25H,12-15,17,19,21H2,1-11H3/b22-20+/t23-,24+,25+,28+/m0/s1
InChIKeyTYKAFJICNNUHEF-YKLSSPCMSA-N
XLogP7.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.89
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclopent-2-en-1-one
CID 134967649
5,10-dihydroxy-8-methoxy-5,13,14-trimethyl-9-methylidene-1-oxacyclotetradeca-3,6-dien-2-one
CID 163179942
(7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-triethylsilyloxy-1,4-dioxaspiro[4.5]dec-9-en-6-one
CID 102050768
(3E,6S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione
CID 134831896
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-2-en-1-one
CID 24814599
(4S,5R,8E,10R)-10-hydroxy-13-methoxy-4,5,10,14-tetramethyl-6,15-dioxabicyclo[12.1.0]pentadeca-8,11-dien-7-one
CID 177475541
(1R,4S,5R,8E,10R,11E,13S,14R)-10-hydroxy-13-methoxy-4,5,10,14-tetramethyl-6,15-dioxabicyclo[12.1.0]pentadeca-8,11-dien-7-one
CID 162975402
2-[(1S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,2,3,4,7,8-hexahydronaphthalen-4a-yl]acetaldehyde
CID 16723993
(1S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-1,5,6,7-tetrahydroinden-2-one
CID 10833274
(1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-11,14-diene-10,13-dione
CID 53243940
(1S,3aR,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one
CID 58379387
5-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-one
CID 13057933

Frequently Asked Questions

What is the IUPAC name of (3E,5R,8S,13S,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5,13,14-trimethyl-5-triethylsilyloxy-1-oxacyclotetradec-3-en-9-yn-2-one?
The IUPAC name of (3E,5R,8S,13S,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5,13,14-trimethyl-5-triethylsilyloxy-1-oxacyclotetradec-3-en-9-yn-2-one (CID 122375848) is (3E,5R,8S,13S,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5,13,14-trimethyl-5-triethylsilyloxy-1-oxacyclotetradec-3-en-9-yn-2-one.
What is the SMILES notation for (3E,5R,8S,13S,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5,13,14-trimethyl-5-triethylsilyloxy-1-oxacyclotetradec-3-en-9-yn-2-one?
The canonical SMILES for (3E,5R,8S,13S,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5,13,14-trimethyl-5-triethylsilyloxy-1-oxacyclotetradec-3-en-9-yn-2-one is CC[Si](CC)(CC)O[C@@]1(C)/C=C/C(=O)O[C@H](C)[C@@H](C)CCC#C[C@@H](O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of (3E,5R,8S,13S,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5,13,14-trimethyl-5-triethylsilyloxy-1-oxacyclotetradec-3-en-9-yn-2-one?
The InChIKey is TYKAFJICNNUHEF-YKLSSPCMSA-N. The full InChI is InChI=1S/C28H52O4Si2/c1-12-34(13-2,14-3)32-28(9)21-19-25(31-33(10,11)27(6,7)8)18-16-15-17-23(4)24(5)30-26(29)20-22-28/h20,22-25H,12-15,17,19,21H2,1-11H3/b22-20+/t23-,24+,25+,28+/m0/s1.
What are the key properties of (3E,5R,8S,13S,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5,13,14-trimethyl-5-triethylsilyloxy-1-oxacyclotetradec-3-en-9-yn-2-one?
(3E,5R,8S,13S,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5,13,14-trimethyl-5-triethylsilyloxy-1-oxacyclotetradec-3-en-9-yn-2-one has a molecular weight of 508.89 g/mol, XLogP of 7.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,8S,13S,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5,13,14-trimethyl-5-triethylsilyloxy-1-oxacyclotetradec-3-en-9-yn-2-one is sourced from PubChem (CID 122375848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).