[(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

C34H66O7Si2 — CID 135027417

IUPAC[(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
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)(CCC(=O)C(=C)C)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H66O7Si2/c1-17-29(33(12,37)18-2)39-31(36)26(8)28(40-42(15,16)32(9,10)11)24-30(41-43(19-3,20-4)21-5)34(13,38-14)23-22-27(35)25(6)7/h18,26,28-30,37H,2,6,17,19-24H2,1,3-5,7-16H3/t26-,28+,29-,30-,33+,34-/m1/s1
InChIKeyONFCFELBTFCEAB-OECDYRKQSA-N
MW643.07 g/mol
LogP8.38
Rot. Bonds21

About [(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

[(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 (PubChem CID 135027417) has the molecular formula C34H66O7Si2 and a molecular weight of 643.07 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-6-methoxy-2,6,10-trimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate.

Molecular Properties

Compound Name[(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
PubChem CID135027417
Molecular FormulaC34H66O7Si2
Molecular Weight643.07 g/mol
Exact Mass642.43
IUPAC Name[(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
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)(CCC(=O)C(=C)C)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H66O7Si2/c1-17-29(33(12,37)18-2)39-31(36)26(8)28(40-42(15,16)32(9,10)11)24-30(41-43(19-3,20-4)21-5)34(13,38-14)23-22-27(35)25(6)7/h18,26,28-30,37H,2,6,17,19-24H2,1,3-5,7-16H3/t26-,28+,29-,30-,33+,34-/m1/s1
InChIKeyONFCFELBTFCEAB-OECDYRKQSA-N
XLogP8.38
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.07
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
(E,2R,3S,4S,5R,6S,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-11-oxo-5-triethylsilyloxydodec-8-enoic acid
CID 134866213
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,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
(3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,11,13-pentamethyl-10,13-bis(trimethylsilyloxy)-1-oxacyclotetradec-11-en-2-one
CID 135027840

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-6-methoxy-2,6,10-trimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate?
The IUPAC name of [(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) is [(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.
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-6-methoxy-2,6,10-trimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate?
The canonical SMILES for [(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 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)(CCC(=O)C(=C)C)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-6-methoxy-2,6,10-trimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate?
The InChIKey is ONFCFELBTFCEAB-OECDYRKQSA-N. The full InChI is InChI=1S/C34H66O7Si2/c1-17-29(33(12,37)18-2)39-31(36)26(8)28(40-42(15,16)32(9,10)11)24-30(41-43(19-3,20-4)21-5)34(13,38-14)23-22-27(35)25(6)7/h18,26,28-30,37H,2,6,17,19-24H2,1,3-5,7-16H3/t26-,28+,29-,30-,33+,34-/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-6-methoxy-2,6,10-trimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate?
[(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 has a molecular weight of 643.07 g/mol, XLogP of 8.38, 21 rotatable bonds, 1 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-6-methoxy-2,6,10-trimethyl-9-oxo-5-triethylsilyloxyundec-10-enoate is sourced from PubChem (CID 135027417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).