methyl 5-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]-2,4-dimethyl-3,5-dioxopentanoate

C31H52O5Si — CID 134932250

IUPACmethyl 5-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]-2,4-dimethyl-3,5-dioxopentanoate
SMILESCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)[C@H]1C(C)=C[C@@]2(C)[C@@H]1[C@]2(C)C(=O)C(C)C(=O)C(C)C(=O)OC
InChIInChI=1S/C31H52O5Si/c1-15-23(36-37(13,14)29(7,8)9)18(2)16-19(3)24-20(4)17-30(10)26(24)31(30,11)27(33)21(5)25(32)22(6)28(34)35-12/h16-18,21-24,26H,15H2,1-14H3/b19-16+/t18-,21?,22?,23-,24+,26-,30+,31-/m1/s1
InChIKeyWFEKKOXIMIBWBG-WTEPWVTRSA-N
MW532.84 g/mol
LogP7.17
Rot. Bonds11

About methyl 5-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]-2,4-dimethyl-3,5-dioxopentanoate

methyl 5-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]-2,4-dimethyl-3,5-dioxopentanoate (PubChem CID 134932250) has the molecular formula C31H52O5Si and a molecular weight of 532.84 g/mol. Its IUPAC name is methyl 5-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]-2,4-dimethyl-3,5-dioxopentanoate.

Molecular Properties

Compound Namemethyl 5-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]-2,4-dimethyl-3,5-dioxopentanoate
PubChem CID134932250
Molecular FormulaC31H52O5Si
Molecular Weight532.84 g/mol
Exact Mass532.36
IUPAC Namemethyl 5-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]-2,4-dimethyl-3,5-dioxopentanoate
SMILESCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)[C@H]1C(C)=C[C@@]2(C)[C@@H]1[C@]2(C)C(=O)C(C)C(=O)C(C)C(=O)OC
InChIInChI=1S/C31H52O5Si/c1-15-23(36-37(13,14)29(7,8)9)18(2)16-19(3)24-20(4)17-30(10)26(24)31(30,11)27(33)21(5)25(32)22(6)28(34)35-12/h16-18,21-24,26H,15H2,1-14H3/b19-16+/t18-,21?,22?,23-,24+,26-,30+,31-/m1/s1
InChIKeyWFEKKOXIMIBWBG-WTEPWVTRSA-N
XLogP7.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.84
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 5-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]-2,4-dimethyl-3,5-dioxopentanoate with MolForge

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Related Compounds

methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 14264897
ethyl (Z,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,6-dimethylhept-5-enoate
CID 134952080
methyl (2E,4E,6S,7S,10S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,10,12-tetramethyltrideca-2,4-dienoate
CID 11069627
methyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 10248295
dimethyl 2-[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl]propanedioate
CID 11235051
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylhex-3-enoate
CID 139263493
3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate
CID 141319014
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate
CID 101115916
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylmethoxybutanoate
CID 164887761
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoic acid
CID 100971723
methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate
CID 46189514
2-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypentanoic acid
CID 174601955

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]-2,4-dimethyl-3,5-dioxopentanoate?
The IUPAC name of methyl 5-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]-2,4-dimethyl-3,5-dioxopentanoate (CID 134932250) is methyl 5-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]-2,4-dimethyl-3,5-dioxopentanoate.
What is the SMILES notation for methyl 5-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]-2,4-dimethyl-3,5-dioxopentanoate?
The canonical SMILES for methyl 5-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]-2,4-dimethyl-3,5-dioxopentanoate is CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)[C@H]1C(C)=C[C@@]2(C)[C@@H]1[C@]2(C)C(=O)C(C)C(=O)C(C)C(=O)OC.
What is the InChIKey of methyl 5-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]-2,4-dimethyl-3,5-dioxopentanoate?
The InChIKey is WFEKKOXIMIBWBG-WTEPWVTRSA-N. The full InChI is InChI=1S/C31H52O5Si/c1-15-23(36-37(13,14)29(7,8)9)18(2)16-19(3)24-20(4)17-30(10)26(24)31(30,11)27(33)21(5)25(32)22(6)28(34)35-12/h16-18,21-24,26H,15H2,1-14H3/b19-16+/t18-,21?,22?,23-,24+,26-,30+,31-/m1/s1.
What are the key properties of methyl 5-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]-2,4-dimethyl-3,5-dioxopentanoate?
methyl 5-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]-2,4-dimethyl-3,5-dioxopentanoate has a molecular weight of 532.84 g/mol, XLogP of 7.17, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]-2,4-dimethyl-3,5-dioxopentanoate is sourced from PubChem (CID 134932250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).