(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-carboxylic acid

C36H72O7Si3 — CID 24787959

IUPAC(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-carboxylic acid
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CC[C@@](O)(C(=O)O)[C@@H](/C=C\1[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)O2
InChIInChI=1S/C36H72O7Si3/c1-15-44(16-2,17-3)42-31-24-35(14,43-45(18-4,19-5)20-6)32-21-22-36(39,34(37)38)33(41-32)23-30(31)29(13)25-40-46(26(7)8,27(9)10)28(11)12/h23,26-29,31-33,39H,15-22,24-25H2,1-14H3,(H,37,38)/b30-23-/t29-,31+,32-,33-,35-,36+/m1/s1
InChIKeyCMZJATCHYYLZBQ-OYGWFBCQSA-N
MW701.22 g/mol
LogP9.68
Rot. Bonds18

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 24787959) has the molecular formula C36H72O7Si3 and a molecular weight of 701.22 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

Compound Name(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-carboxylic acid
PubChem CID24787959
Molecular FormulaC36H72O7Si3
Molecular Weight701.22 g/mol
Exact Mass700.46
IUPAC Name(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-carboxylic acid
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CC[C@@](O)(C(=O)O)[C@@H](/C=C\1[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)O2
InChIInChI=1S/C36H72O7Si3/c1-15-44(16-2,17-3)42-31-24-35(14,43-45(18-4,19-5)20-6)32-21-22-36(39,34(37)38)33(41-32)23-30(31)29(13)25-40-46(26(7)8,27(9)10)28(11)12/h23,26-29,31-33,39H,15-22,24-25H2,1-14H3,(H,37,38)/b30-23-/t29-,31+,32-,33-,35-,36+/m1/s1
InChIKeyCMZJATCHYYLZBQ-OYGWFBCQSA-N
XLogP9.68
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.22
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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-carboxylic acid 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 (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-carboxylic acid?
The IUPAC name of (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-carboxylic acid (CID 24787959) is (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-carboxylic acid.
What is the SMILES notation for (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-carboxylic acid?
The canonical SMILES for (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-carboxylic acid is CC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CC[C@@](O)(C(=O)O)[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 (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-carboxylic acid?
The InChIKey is CMZJATCHYYLZBQ-OYGWFBCQSA-N. The full InChI is InChI=1S/C36H72O7Si3/c1-15-44(16-2,17-3)42-31-24-35(14,43-45(18-4,19-5)20-6)32-21-22-36(39,34(37)38)33(41-32)23-30(31)29(13)25-40-46(26(7)8,27(9)10)28(11)12/h23,26-29,31-33,39H,15-22,24-25H2,1-14H3,(H,37,38)/b30-23-/t29-,31+,32-,33-,35-,36+/m1/s1.
What are the key properties of (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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 701.22 g/mol, XLogP of 9.68, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylic acid is sourced from PubChem (CID 24787959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).