(3R,4S,5R,7S,8S,9R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one

C27H54O3Si2 — CID 11648709

IUPAC(3R,4S,5R,7S,8S,9R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one
SMILESC=C[C@@H](C)[C@H](O[Si](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)C=C
InChIInChI=1S/C27H54O3Si2/c1-17-19(3)24(29-31(13,14)26(7,8)9)21(5)23(28)22(6)25(20(4)18-2)30-32(15,16)27(10,11)12/h17-22,24-25H,1-2H2,3-16H3/t19-,20-,21-,22+,24+,25+/m1/s1
InChIKeyRODIIBSUCMZPAJ-WGXAGOMHSA-N
MW482.90 g/mol
LogP8.25
Rot. Bonds12

About (3R,4S,5R,7S,8S,9R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one

(3R,4S,5R,7S,8S,9R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one (PubChem CID 11648709) has the molecular formula C27H54O3Si2 and a molecular weight of 482.90 g/mol. Its IUPAC name is (3R,4S,5R,7S,8S,9R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one.

Molecular Properties

Compound Name(3R,4S,5R,7S,8S,9R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one
PubChem CID11648709
Molecular FormulaC27H54O3Si2
Molecular Weight482.90 g/mol
Exact Mass482.36
IUPAC Name(3R,4S,5R,7S,8S,9R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one
SMILESC=C[C@@H](C)[C@H](O[Si](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)C=C
InChIInChI=1S/C27H54O3Si2/c1-17-19(3)24(29-31(13,14)26(7,8)9)21(5)23(28)22(6)25(20(4)18-2)30-32(15,16)27(10,11)12/h17-22,24-25H,1-2H2,3-16H3/t19-,20-,21-,22+,24+,25+/m1/s1
InChIKeyRODIIBSUCMZPAJ-WGXAGOMHSA-N
XLogP8.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.90
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,4S,5R,7S,8S,9R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one with MolForge

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Related Compounds

(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one
CID 134970294
methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-4-enoate
CID 46918429
tert-butyl-dimethyl-[(3R,4R,5S,6E)-3,5,7-trimethylnona-1,6-dien-8-yn-4-yl]oxysilane
CID 11119907
tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate
CID 11398827
tert-butyl-[(3S,4R,5S,6S)-3,5-dimethyl-6-triethylsilyloxyhept-1-en-4-yl]oxy-dimethylsilane
CID 72701903
4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-one
CID 553195
2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]but-3-enoic acid
CID 123565815
2-[(4S,6S)-6-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]acetic acid
CID 25180725
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-ol
CID 53381041
3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N,2,4-trimethyl-5-oxopentanamide
CID 18678788
(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-2,4,6-trimethyldecan-3-one
CID 11067932
tert-butyl-(4,4-dimethylpent-1-en-3-yloxy)-dimethylsilane
CID 14644027

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,7S,8S,9R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one?
The IUPAC name of (3R,4S,5R,7S,8S,9R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one (CID 11648709) is (3R,4S,5R,7S,8S,9R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one.
What is the SMILES notation for (3R,4S,5R,7S,8S,9R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one?
The canonical SMILES for (3R,4S,5R,7S,8S,9R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one is C=C[C@@H](C)[C@H](O[Si](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)C=C.
What is the InChIKey of (3R,4S,5R,7S,8S,9R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one?
The InChIKey is RODIIBSUCMZPAJ-WGXAGOMHSA-N. The full InChI is InChI=1S/C27H54O3Si2/c1-17-19(3)24(29-31(13,14)26(7,8)9)21(5)23(28)22(6)25(20(4)18-2)30-32(15,16)27(10,11)12/h17-22,24-25H,1-2H2,3-16H3/t19-,20-,21-,22+,24+,25+/m1/s1.
What are the key properties of (3R,4S,5R,7S,8S,9R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one?
(3R,4S,5R,7S,8S,9R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one has a molecular weight of 482.90 g/mol, XLogP of 8.25, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,7S,8S,9R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one is sourced from PubChem (CID 11648709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).