methyl (5Z,7S,9R,10R)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,2-dimethyl-9-(2-trimethylsilylethoxymethoxy)-5-[2-tri(propan-2-yl)silyloxyethylidene]undecanoate

C43H92O8Si4 — CID 139249836

IUPACmethyl (5Z,7S,9R,10R)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,2-dimethyl-9-(2-trimethylsilylethoxymethoxy)-5-[2-tri(propan-2-yl)silyloxyethylidene]undecanoate
SMILESCOC(=O)C(C)(C)C(O)C/C(=C/CO[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C43H92O8Si4/c1-32(2)55(33(3)4,34(5)6)49-25-24-36(29-39(44)43(14,15)40(45)46-16)28-37(51-54(22,23)42(11,12)13)30-38(48-31-47-26-27-52(17,18)19)35(7)50-53(20,21)41(8,9)10/h24,32-35,37-39,44H,25-31H2,1-23H3/b36-24+/t35-,37+,38-,39?/m1/s1
InChIKeyNXEULIUSIIEINF-UDZUHWERSA-N
MW849.54 g/mol
LogP12.33
Rot. Bonds25

About methyl (5Z,7S,9R,10R)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,2-dimethyl-9-(2-trimethylsilylethoxymethoxy)-5-[2-tri(propan-2-yl)silyloxyethylidene]undecanoate

methyl (5Z,7S,9R,10R)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,2-dimethyl-9-(2-trimethylsilylethoxymethoxy)-5-[2-tri(propan-2-yl)silyloxyethylidene]undecanoate (PubChem CID 139249836) has the molecular formula C43H92O8Si4 and a molecular weight of 849.54 g/mol. Its IUPAC name is methyl (5Z,7S,9R,10R)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,2-dimethyl-9-(2-trimethylsilylethoxymethoxy)-5-[2-tri(propan-2-yl)silyloxyethylidene]undecanoate.

Molecular Properties

Compound Namemethyl (5Z,7S,9R,10R)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,2-dimethyl-9-(2-trimethylsilylethoxymethoxy)-5-[2-tri(propan-2-yl)silyloxyethylidene]undecanoate
PubChem CID139249836
Molecular FormulaC43H92O8Si4
Molecular Weight849.54 g/mol
Exact Mass848.59
IUPAC Namemethyl (5Z,7S,9R,10R)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,2-dimethyl-9-(2-trimethylsilylethoxymethoxy)-5-[2-tri(propan-2-yl)silyloxyethylidene]undecanoate
SMILESCOC(=O)C(C)(C)C(O)C/C(=C/CO[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C43H92O8Si4/c1-32(2)55(33(3)4,34(5)6)49-25-24-36(29-39(44)43(14,15)40(45)46-16)28-37(51-54(22,23)42(11,12)13)30-38(48-31-47-26-27-52(17,18)19)35(7)50-53(20,21)41(8,9)10/h24,32-35,37-39,44H,25-31H2,1-23H3/b36-24+/t35-,37+,38-,39?/m1/s1
InChIKeyNXEULIUSIIEINF-UDZUHWERSA-N
XLogP12.33
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.54
LogP ≤ 512.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (5Z,7S,9R,10R)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,2-dimethyl-9-(2-trimethylsilylethoxymethoxy)-5-[2-tri(propan-2-yl)silyloxyethylidene]undecanoate with MolForge

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Related Compounds

(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
(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
(2S,3R)-4-[(2R,4R,5R)-6-[(Z,3S,7S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid
CID 60127698
(2S,3R)-4-[(2R,4R,5R)-6-[(Z,3S,7R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid
CID 60127700
(1R,3R,4S,7S,9S,11S,14R,15R)-7-[(Z)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-11,13-dihydroxy-3,9,15-trimethoxy-4-(methoxymethoxy)-12,12,14-trimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
CID 60127706
(2S,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid
CID 60127717
(2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5R,7R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid
CID 60127724
(2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5S,7S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid
CID 60127725
(2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5R,7S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid
CID 60127732
(2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid
CID 90748643
(1S,3R,4S,7S,9S,11S,14R,15R)-7-[(Z)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-11,13-dihydroxy-3,9,15-trimethoxy-4-(methoxymethoxy)-12,12-dimethyl-14-triethylsilyloxy-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
CID 145861221

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,7S,9R,10R)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,2-dimethyl-9-(2-trimethylsilylethoxymethoxy)-5-[2-tri(propan-2-yl)silyloxyethylidene]undecanoate?
The IUPAC name of methyl (5Z,7S,9R,10R)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,2-dimethyl-9-(2-trimethylsilylethoxymethoxy)-5-[2-tri(propan-2-yl)silyloxyethylidene]undecanoate (CID 139249836) is methyl (5Z,7S,9R,10R)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,2-dimethyl-9-(2-trimethylsilylethoxymethoxy)-5-[2-tri(propan-2-yl)silyloxyethylidene]undecanoate.
What is the SMILES notation for methyl (5Z,7S,9R,10R)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,2-dimethyl-9-(2-trimethylsilylethoxymethoxy)-5-[2-tri(propan-2-yl)silyloxyethylidene]undecanoate?
The canonical SMILES for methyl (5Z,7S,9R,10R)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,2-dimethyl-9-(2-trimethylsilylethoxymethoxy)-5-[2-tri(propan-2-yl)silyloxyethylidene]undecanoate is COC(=O)C(C)(C)C(O)C/C(=C/CO[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (5Z,7S,9R,10R)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,2-dimethyl-9-(2-trimethylsilylethoxymethoxy)-5-[2-tri(propan-2-yl)silyloxyethylidene]undecanoate?
The InChIKey is NXEULIUSIIEINF-UDZUHWERSA-N. The full InChI is InChI=1S/C43H92O8Si4/c1-32(2)55(33(3)4,34(5)6)49-25-24-36(29-39(44)43(14,15)40(45)46-16)28-37(51-54(22,23)42(11,12)13)30-38(48-31-47-26-27-52(17,18)19)35(7)50-53(20,21)41(8,9)10/h24,32-35,37-39,44H,25-31H2,1-23H3/b36-24+/t35-,37+,38-,39?/m1/s1.
What are the key properties of methyl (5Z,7S,9R,10R)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,2-dimethyl-9-(2-trimethylsilylethoxymethoxy)-5-[2-tri(propan-2-yl)silyloxyethylidene]undecanoate?
methyl (5Z,7S,9R,10R)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,2-dimethyl-9-(2-trimethylsilylethoxymethoxy)-5-[2-tri(propan-2-yl)silyloxyethylidene]undecanoate has a molecular weight of 849.54 g/mol, XLogP of 12.33, 25 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,7S,9R,10R)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,2-dimethyl-9-(2-trimethylsilylethoxymethoxy)-5-[2-tri(propan-2-yl)silyloxyethylidene]undecanoate is sourced from PubChem (CID 139249836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).