(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

C35H72O7Si3 — CID 134866213

IUPAC(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
SMILESCC[Si](CC)(CC)O[C@H]([C@@H](C)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)C(C)=O
InChIInChI=1S/C35H72O7Si3/c1-20-45(21-2,22-3)42-30(27(7)31(39-15)32(33(37)38)41-44(18,19)35(12,13)14)26(6)29(25(5)23-24(4)28(8)36)40-43(16,17)34(9,10)11/h23-24,26-27,29-32H,20-22H2,1-19H3,(H,37,38)/b25-23+/t24-,26+,27+,29-,30-,31-,32+/m0/s1
InChIKeyKZNOMSTXPXOVQA-HJGSLQMFSA-N
MW689.21 g/mol
LogP9.70
Rot. Bonds19

About (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

(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 (PubChem CID 134866213) has the molecular formula C35H72O7Si3 and a molecular weight of 689.21 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134866213
Molecular FormulaC35H72O7Si3
Molecular Weight689.21 g/mol
Exact Mass688.46
IUPAC Name(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
SMILESCC[Si](CC)(CC)O[C@H]([C@@H](C)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)C(C)=O
InChIInChI=1S/C35H72O7Si3/c1-20-45(21-2,22-3)42-30(27(7)31(39-15)32(33(37)38)41-44(18,19)35(12,13)14)26(6)29(25(5)23-24(4)28(8)36)40-43(16,17)34(9,10)11/h23-24,26-27,29-32H,20-22H2,1-19H3,(H,37,38)/b25-23+/t24-,26+,27+,29-,30-,31-,32+/m0/s1
InChIKeyKZNOMSTXPXOVQA-HJGSLQMFSA-N
XLogP9.70
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.21
LogP ≤ 59.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
(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,5S,7R,8R,9E,11S,14S,15R,17R)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-17-[(1S,2E,4S,5Z)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone
CID 101857183
(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
(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
(Z,2S,3R,5S,7R,8R,11S,13R,15S,18R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,15-dihydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-10,10,16-trimethyl-9-oxoicos-16-enoic acid
CID 134941946
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[Si](CC)(CC)O[C@H]([C@@H](C)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)C(C)=O.
What is the InChIKey of (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?
The InChIKey is KZNOMSTXPXOVQA-HJGSLQMFSA-N. The full InChI is InChI=1S/C35H72O7Si3/c1-20-45(21-2,22-3)42-30(27(7)31(39-15)32(33(37)38)41-44(18,19)35(12,13)14)26(6)29(25(5)23-24(4)28(8)36)40-43(16,17)34(9,10)11/h23-24,26-27,29-32H,20-22H2,1-19H3,(H,37,38)/b25-23+/t24-,26+,27+,29-,30-,31-,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 689.21 g/mol, XLogP of 9.70, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134866213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).