[(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate

C31H64O7Si2 — CID 54578587

IUPAC[(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate
SMILESC=C[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@H](C[C@@H](O[Si](CC)(CC)CC)[C@@](C)(CCCO)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H64O7Si2/c1-15-26(30(10,34)16-2)36-28(33)24(6)25(37-39(13,14)29(7,8)9)23-27(31(11,35-12)21-20-22-32)38-40(17-3,18-4)19-5/h16,24-27,32,34H,2,15,17-23H2,1,3-14H3/t24-,25+,26-,27-,30+,31-/m1/s1
InChIKeyGZQSVTDIPVXHCC-WOCKNQBSSA-N
MW605.02 g/mol
LogP7.23
Rot. Bonds20

About [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate

[(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate (PubChem CID 54578587) has the molecular formula C31H64O7Si2 and a molecular weight of 605.02 g/mol. Its IUPAC name is [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate.

Molecular Properties

Compound Name[(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate
PubChem CID54578587
Molecular FormulaC31H64O7Si2
Molecular Weight605.02 g/mol
Exact Mass604.42
IUPAC Name[(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate
SMILESC=C[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@H](C[C@@H](O[Si](CC)(CC)CC)[C@@](C)(CCCO)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H64O7Si2/c1-15-26(30(10,34)16-2)36-28(33)24(6)25(37-39(13,14)29(7,8)9)23-27(31(11,35-12)21-20-22-32)38-40(17-3,18-4)19-5/h16,24-27,32,34H,2,15,17-23H2,1,3-14H3/t24-,25+,26-,27-,30+,31-/m1/s1
InChIKeyGZQSVTDIPVXHCC-WOCKNQBSSA-N
XLogP7.23
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.02
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,7R,9R,10S,13R,15S,16S)-5-ethenyl-7,10-dihydroxy-6,6,9,16-tetramethyl-11-methylidene-15-tri(propan-2-yl)silyloxy-4,17-dioxabicyclo[11.3.1]heptadecan-3-one
CID 11341876
[(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoate
CID 54577711
[(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethyl-9-oxononanoate
CID 54577713
(3R,4S,6R,7R,11E,13S,14R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-13-hydroxy-6-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione
CID 54577930
[(E,3R,4S)-4-hydroxy-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6-dimethyl-9-oxo-5-triethylsilyloxynonanoate
CID 54578362
(3R,4S,6R,7R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,7,13-trimethyl-6-triethylsilyloxy-1-oxacyclotetradec-11-ene-2,10-dione
CID 54578364
[(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6-dimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate
CID 54578588
methyl (2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-ethenyl-3-hydroxyoxolane-2-carboxylate
CID 135020851
[(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoate
CID 135027414
(3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,13-tetramethyl-10,13-bis(triethylsilyloxy)-1-oxacyclotetradec-11-en-2-one
CID 135027416
[(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,6,10-trimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate
CID 135027417
(3R,4S,6R,7R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,7,11,13-tetramethyl-6-triethylsilyloxy-1-oxacyclotetradec-11-ene-2,10-dione
CID 135027418

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate?
The IUPAC name of [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate (CID 54578587) is [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate.
What is the SMILES notation for [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate?
The canonical SMILES for [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate is C=C[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@H](C[C@@H](O[Si](CC)(CC)CC)[C@@](C)(CCCO)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate?
The InChIKey is GZQSVTDIPVXHCC-WOCKNQBSSA-N. The full InChI is InChI=1S/C31H64O7Si2/c1-15-26(30(10,34)16-2)36-28(33)24(6)25(37-39(13,14)29(7,8)9)23-27(31(11,35-12)21-20-22-32)38-40(17-3,18-4)19-5/h16,24-27,32,34H,2,15,17-23H2,1,3-14H3/t24-,25+,26-,27-,30+,31-/m1/s1.
What are the key properties of [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate?
[(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate has a molecular weight of 605.02 g/mol, XLogP of 7.23, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate is sourced from PubChem (CID 54578587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).