methyl (Z,2R,3S,4R,7R,10S,11S,12S,13S)-3,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,10,12-tetramethyl-5-oxotetradec-8-enoate

C37H76O7Si3 — CID 102370323

IUPACmethyl (Z,2R,3S,4R,7R,10S,11S,12S,13S)-3,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,10,12-tetramethyl-5-oxotetradec-8-enoate
SMILESCOC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C[C@@H](O)/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H76O7Si3/c1-25(32(43-46(18,19)36(9,10)11)26(2)29(5)42-45(16,17)35(6,7)8)22-23-30(38)24-31(39)27(3)33(28(4)34(40)41-15)44-47(20,21)37(12,13)14/h22-23,25-30,32-33,38H,24H2,1-21H3/b23-22-/t25-,26-,27-,28+,29-,30-,32-,33-/m0/s1
InChIKeyGDQPLOMJFPMQGV-SJOZTBLVSA-N
MW717.27 g/mol
LogP9.77
Rot. Bonds17

About methyl (Z,2R,3S,4R,7R,10S,11S,12S,13S)-3,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,10,12-tetramethyl-5-oxotetradec-8-enoate

methyl (Z,2R,3S,4R,7R,10S,11S,12S,13S)-3,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,10,12-tetramethyl-5-oxotetradec-8-enoate (PubChem CID 102370323) has the molecular formula C37H76O7Si3 and a molecular weight of 717.27 g/mol. Its IUPAC name is methyl (Z,2R,3S,4R,7R,10S,11S,12S,13S)-3,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,10,12-tetramethyl-5-oxotetradec-8-enoate.

Molecular Properties

Compound Namemethyl (Z,2R,3S,4R,7R,10S,11S,12S,13S)-3,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,10,12-tetramethyl-5-oxotetradec-8-enoate
PubChem CID102370323
Molecular FormulaC37H76O7Si3
Molecular Weight717.27 g/mol
Exact Mass716.49
IUPAC Namemethyl (Z,2R,3S,4R,7R,10S,11S,12S,13S)-3,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,10,12-tetramethyl-5-oxotetradec-8-enoate
SMILESCOC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C[C@@H](O)/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H76O7Si3/c1-25(32(43-46(18,19)36(9,10)11)26(2)29(5)42-45(16,17)35(6,7)8)22-23-30(38)24-31(39)27(3)33(28(4)34(40)41-15)44-47(20,21)37(12,13)14/h22-23,25-30,32-33,38H,24H2,1-21H3/b23-22-/t25-,26-,27-,28+,29-,30-,32-,33-/m0/s1
InChIKeyGDQPLOMJFPMQGV-SJOZTBLVSA-N
XLogP9.77
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.27
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 (Z,2R,3S,4R,7R,10S,11S,12S,13S)-3,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,10,12-tetramethyl-5-oxotetradec-8-enoate with MolForge

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Related Compounds

(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-hydroxy-4-methylpent-3-enyl]-3,5-dimethyloxan-2-one
CID 11291256
(4S,7R,9S,10E,13E,16S)-8-[tert-butyl(dimethyl)silyl]oxy-16-[(1R)-1-hydroxyethyl]-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 140537688
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
CID 10280560
ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate
CID 10838207
methyl (2R,3S,4R,7S,8Z,10S,11S,12S,13Z,16S,17R,18R,19S,20S,21Z)-3,11,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-carbamoyloxy-7-hydroxy-2,4,10,12,14,16,18,20-octamethyl-5-oxotetracosa-8,13,21,23-tetraenoate
CID 11136805
(2R,3S,4S,6E,8R,9S,10R,11E,13R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-2,4,8,10,12-pentamethyl-5-oxopentadeca-6,11-dienoic acid
CID 15602515
ethyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate
CID 101486874
methyl (2R,3S,4R,7R,8Z,10S,11S,12S,13Z,16S,17R,18R,19S,20S,21Z)-3,11,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-carbamoyloxy-7-hydroxy-2,4,10,12,14,16,18,20-octamethyl-5-oxotetracosa-8,13,21,23-tetraenoate
CID 102370326
(4S,6S)-6-((4R,6E,8S,10E,12S)-12-hydroxy-4,8-bis((triethylsilyl)oxy)pentadeca-6,10,14-trien-1-yl)-4-methyltetrahydro-2H-pyran-2-one
CID 102497066
2-[(2S,4R,6S)-6-[(2S)-3-[(2R,3S,6S)-6-[(E,2S)-2-hydroxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-2-methoxypropyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid
CID 134872622
methyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate
CID 134942311
(4S,7R,8S,9S,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-16-ethenyl-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 134956993

Frequently Asked Questions

What is the IUPAC name of methyl (Z,2R,3S,4R,7R,10S,11S,12S,13S)-3,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,10,12-tetramethyl-5-oxotetradec-8-enoate?
The IUPAC name of methyl (Z,2R,3S,4R,7R,10S,11S,12S,13S)-3,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,10,12-tetramethyl-5-oxotetradec-8-enoate (CID 102370323) is methyl (Z,2R,3S,4R,7R,10S,11S,12S,13S)-3,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,10,12-tetramethyl-5-oxotetradec-8-enoate.
What is the SMILES notation for methyl (Z,2R,3S,4R,7R,10S,11S,12S,13S)-3,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,10,12-tetramethyl-5-oxotetradec-8-enoate?
The canonical SMILES for methyl (Z,2R,3S,4R,7R,10S,11S,12S,13S)-3,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,10,12-tetramethyl-5-oxotetradec-8-enoate is COC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C[C@@H](O)/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (Z,2R,3S,4R,7R,10S,11S,12S,13S)-3,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,10,12-tetramethyl-5-oxotetradec-8-enoate?
The InChIKey is GDQPLOMJFPMQGV-SJOZTBLVSA-N. The full InChI is InChI=1S/C37H76O7Si3/c1-25(32(43-46(18,19)36(9,10)11)26(2)29(5)42-45(16,17)35(6,7)8)22-23-30(38)24-31(39)27(3)33(28(4)34(40)41-15)44-47(20,21)37(12,13)14/h22-23,25-30,32-33,38H,24H2,1-21H3/b23-22-/t25-,26-,27-,28+,29-,30-,32-,33-/m0/s1.
What are the key properties of methyl (Z,2R,3S,4R,7R,10S,11S,12S,13S)-3,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,10,12-tetramethyl-5-oxotetradec-8-enoate?
methyl (Z,2R,3S,4R,7R,10S,11S,12S,13S)-3,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,10,12-tetramethyl-5-oxotetradec-8-enoate has a molecular weight of 717.27 g/mol, XLogP of 9.77, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,2R,3S,4R,7R,10S,11S,12S,13S)-3,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,10,12-tetramethyl-5-oxotetradec-8-enoate is sourced from PubChem (CID 102370323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).