methyl (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carboxylate

C37H74O7Si3 — CID 24788093

IUPACmethyl (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carboxylate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CC[C@@](O)(C(=O)OC)[C@@H](/C=C\1[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)O2
InChIInChI=1S/C37H74O7Si3/c1-16-45(17-2,18-3)43-32-25-36(14,44-46(19-4,20-5)21-6)33-22-23-37(39,35(38)40-15)34(42-33)24-31(32)30(13)26-41-47(27(7)8,28(9)10)29(11)12/h24,27-30,32-34,39H,16-23,25-26H2,1-15H3/b31-24-/t30-,32+,33-,34-,36-,37+/m1/s1
InChIKeyRJGORQRITFFTCJ-JHSLHEOCSA-N
MW715.25 g/mol
LogP9.77
Rot. Bonds18

About methyl (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carboxylate

methyl (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carboxylate (PubChem CID 24788093) has the molecular formula C37H74O7Si3 and a molecular weight of 715.25 g/mol. Its IUPAC name is methyl (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carboxylate
PubChem CID24788093
Molecular FormulaC37H74O7Si3
Molecular Weight715.25 g/mol
Exact Mass714.47
IUPAC Namemethyl (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carboxylate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CC[C@@](O)(C(=O)OC)[C@@H](/C=C\1[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)O2
InChIInChI=1S/C37H74O7Si3/c1-16-45(17-2,18-3)43-32-25-36(14,44-46(19-4,20-5)21-6)33-22-23-37(39,35(38)40-15)34(42-33)24-31(32)30(13)26-41-47(27(7)8,28(9)10)29(11)12/h24,27-30,32-34,39H,16-23,25-26H2,1-15H3/b31-24-/t30-,32+,33-,34-,36-,37+/m1/s1
InChIKeyRJGORQRITFFTCJ-JHSLHEOCSA-N
XLogP9.77
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.25
LogP ≤ 59.77
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'}

Analyze methyl (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carboxylate with MolForge

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Related Compounds

methyl (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-enoate
CID 102399782
(3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione
CID 11263235
prop-2-enyl (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-enoate
CID 11468249
(E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-2,17-dihydroxy-3-methoxy-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoic acid
CID 102399785
(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
(2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5S,7S,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-triethylsilyloxyoxan-2-yl]-2-hydroxy-3-methoxybutanoic acid
CID 134872485
(3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-tributylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
CID 134916490
(1R,3S,4R,7R,9R,11R,13S,14S,15S)-7-[(Z,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-4,11,13-trihydroxy-3,9,15-trimethoxy-12,12-dimethyl-14-triethylsilyloxy-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
CID 134918781
(3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione
CID 134969612
(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
(1R,3S,4R,7R,8S,9E,14R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8,11-dihydroxy-14-methoxy-4,8,14-trimethyl-6,15-dioxabicyclo[9.3.1]pentadec-9-en-5-one
CID 135027787

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carboxylate?
The IUPAC name of methyl (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carboxylate (CID 24788093) is methyl (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carboxylate?
The canonical SMILES for methyl (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carboxylate is CC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CC[C@@](O)(C(=O)OC)[C@@H](/C=C\1[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)O2.
What is the InChIKey of methyl (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carboxylate?
The InChIKey is RJGORQRITFFTCJ-JHSLHEOCSA-N. The full InChI is InChI=1S/C37H74O7Si3/c1-16-45(17-2,18-3)43-32-25-36(14,44-46(19-4,20-5)21-6)33-22-23-37(39,35(38)40-15)34(42-33)24-31(32)30(13)26-41-47(27(7)8,28(9)10)29(11)12/h24,27-30,32-34,39H,16-23,25-26H2,1-15H3/b31-24-/t30-,32+,33-,34-,36-,37+/m1/s1.
What are the key properties of methyl (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carboxylate?
methyl (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carboxylate has a molecular weight of 715.25 g/mol, XLogP of 9.77, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carboxylate is sourced from PubChem (CID 24788093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).