methyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12S)-12-[tert-butyl(diphenyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate

C42H62O5Si — CID 134940435

IUPACmethyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12S)-12-[tert-butyl(diphenyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)C/C(C)=C/[C@H](C)[C@@H](OC)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C42H62O5Si/c1-30(19-18-20-32(3)40-33(4)25-26-36(46-40)29-39(43)44-10)27-31(2)28-34(5)41(45-11)35(6)47-48(42(7,8)9,37-21-14-12-15-22-37)38-23-16-13-17-24-38/h12-24,28,30,33-36,40-41H,25-27,29H2,1-11H3/b19-18+,31-28+,32-20+/t30-,33+,34+,35+,36-,40-,41-/m1/s1
InChIKeyURAZEBREBNICCC-BIQZMLPGSA-N
MW675.04 g/mol
LogP8.82
Rot. Bonds15

About methyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12S)-12-[tert-butyl(diphenyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate

methyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12S)-12-[tert-butyl(diphenyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate (PubChem CID 134940435) has the molecular formula C42H62O5Si and a molecular weight of 675.04 g/mol. Its IUPAC name is methyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12S)-12-[tert-butyl(diphenyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12S)-12-[tert-butyl(diphenyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate
PubChem CID134940435
Molecular FormulaC42H62O5Si
Molecular Weight675.04 g/mol
Exact Mass674.44
IUPAC Namemethyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12S)-12-[tert-butyl(diphenyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)C/C(C)=C/[C@H](C)[C@@H](OC)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C42H62O5Si/c1-30(19-18-20-32(3)40-33(4)25-26-36(46-40)29-39(43)44-10)27-31(2)28-34(5)41(45-11)35(6)47-48(42(7,8)9,37-21-14-12-15-22-37)38-23-16-13-17-24-38/h12-24,28,30,33-36,40-41H,25-27,29H2,1-11H3/b19-18+,31-28+,32-20+/t30-,33+,34+,35+,36-,40-,41-/m1/s1
InChIKeyURAZEBREBNICCC-BIQZMLPGSA-N
XLogP8.82
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.04
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12S)-12-[tert-butyl(diphenyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[(2S,3R,4S,5E,8S,9E)-10-iodo-3-methoxy-4,6,8-trimethyldeca-5,9-dien-2-yl]oxy-diphenylsilane
CID 16756481
tert-butyl-[(2S)-2,4-dimethylpent-4-enoxy]-diphenylsilane;(3S,4S)-4-methoxy-3,5-dimethylhex-1-ene;(2R,3R,4R)-3-methoxy-4-[(2R,3R)-3-methyl-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-2-ol;(E,2S,6S,7S)-7-methoxy-2,4,6,8-tetramethylnon-4-enal;methyl 2-[(2R,5S,6S)-5-methyl-6-[(2E)-penta-2,4-dien-2-yl]oxan-2-yl]acetate
CID 158941084
(E,2S,6S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-7-methoxy-N,2,4,6-tetramethylnon-4-enamide
CID 16756479
methyl 2-[(2R,6S)-6-[(2S,4R,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methyl-8-oxooctyl]oxan-2-yl]acetate
CID 122377861
methyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxobutanoate
CID 11303215
methyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane
CID 161259126
(E,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylhept-4-enoic acid
CID 16726667
methyl 2-[(2R,6S)-6-[(2R,4S,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-7-methyl-6-triethylsilyloxynon-8-enyl]oxan-2-yl]acetate
CID 132539539
(E,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methylpent-2-en-1-ol
CID 134941259
(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid
CID 66663469
2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropylidene]propane-1,3-diol
CID 102368876
methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-oxohept-6-enoate
CID 171567875

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12S)-12-[tert-butyl(diphenyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12S)-12-[tert-butyl(diphenyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate (CID 134940435) is methyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12S)-12-[tert-butyl(diphenyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12S)-12-[tert-butyl(diphenyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12S)-12-[tert-butyl(diphenyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate is COC(=O)C[C@H]1CC[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)C/C(C)=C/[C@H](C)[C@@H](OC)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of methyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12S)-12-[tert-butyl(diphenyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate?
The InChIKey is URAZEBREBNICCC-BIQZMLPGSA-N. The full InChI is InChI=1S/C42H62O5Si/c1-30(19-18-20-32(3)40-33(4)25-26-36(46-40)29-39(43)44-10)27-31(2)28-34(5)41(45-11)35(6)47-48(42(7,8)9,37-21-14-12-15-22-37)38-23-16-13-17-24-38/h12-24,28,30,33-36,40-41H,25-27,29H2,1-11H3/b19-18+,31-28+,32-20+/t30-,33+,34+,35+,36-,40-,41-/m1/s1.
What are the key properties of methyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12S)-12-[tert-butyl(diphenyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate?
methyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12S)-12-[tert-butyl(diphenyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate has a molecular weight of 675.04 g/mol, XLogP of 8.82, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12S)-12-[tert-butyl(diphenyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate is sourced from PubChem (CID 134940435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).