methyl (3S,4S,5S,8S,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadeca-12,15-dienoate

C39H76O6Si2 — CID 52951214

IUPACmethyl (3S,4S,5S,8S,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadeca-12,15-dienoate
SMILESCOC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](OC)C(C)(C)C(=O)[C@@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@@H](C)C=C(C)C
InChIInChI=1S/C39H76O6Si2/c1-26(2)22-27(3)23-28(4)34(45-47(20,21)38(11,12)13)29(5)24-30(6)35(41)39(14,15)36(43-17)31(7)32(25-33(40)42-16)44-46(18,19)37(8,9)10/h22-23,27,29-32,34,36H,24-25H2,1-21H3/b28-23+/t27-,29-,30-,31+,32-,34+,36-/m0/s1
InChIKeyCTNSOOUSPZFONL-HAGBMZJHSA-N
MW697.20 g/mol
LogP10.79
Rot. Bonds18

About methyl (3S,4S,5S,8S,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadeca-12,15-dienoate

methyl (3S,4S,5S,8S,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadeca-12,15-dienoate (PubChem CID 52951214) has the molecular formula C39H76O6Si2 and a molecular weight of 697.20 g/mol. Its IUPAC name is methyl (3S,4S,5S,8S,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadeca-12,15-dienoate.

Molecular Properties

Compound Namemethyl (3S,4S,5S,8S,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadeca-12,15-dienoate
PubChem CID52951214
Molecular FormulaC39H76O6Si2
Molecular Weight697.20 g/mol
Exact Mass696.52
IUPAC Namemethyl (3S,4S,5S,8S,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadeca-12,15-dienoate
SMILESCOC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](OC)C(C)(C)C(=O)[C@@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@@H](C)C=C(C)C
InChIInChI=1S/C39H76O6Si2/c1-26(2)22-27(3)23-28(4)34(45-47(20,21)38(11,12)13)29(5)24-30(6)35(41)39(14,15)36(43-17)31(7)32(25-33(40)42-16)44-46(18,19)37(8,9)10/h22-23,27,29-32,34,36H,24-25H2,1-21H3/b28-23+/t27-,29-,30-,31+,32-,34+,36-/m0/s1
InChIKeyCTNSOOUSPZFONL-HAGBMZJHSA-N
XLogP10.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.20
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3S,4S,5S,8S,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadeca-12,15-dienoate 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
ethyl (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701
ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate
CID 10838207
ethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate
CID 11228277
(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
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(1E,3E)-4-iodobuta-1,3-dienyl]-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11366154
tert-butyl (1R,3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-oxocyclonon-3-ene-1-carboxylate
CID 11372492
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
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
(3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one
CID 11495287
tert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 11718207
(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(2S)-4-oxopentan-2-yl]-1-oxacyclododec-9-en-2-one
CID 12000578

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,5S,8S,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadeca-12,15-dienoate?
The IUPAC name of methyl (3S,4S,5S,8S,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadeca-12,15-dienoate (CID 52951214) is methyl (3S,4S,5S,8S,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadeca-12,15-dienoate.
What is the SMILES notation for methyl (3S,4S,5S,8S,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadeca-12,15-dienoate?
The canonical SMILES for methyl (3S,4S,5S,8S,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadeca-12,15-dienoate is COC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](OC)C(C)(C)C(=O)[C@@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@@H](C)C=C(C)C.
What is the InChIKey of methyl (3S,4S,5S,8S,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadeca-12,15-dienoate?
The InChIKey is CTNSOOUSPZFONL-HAGBMZJHSA-N. The full InChI is InChI=1S/C39H76O6Si2/c1-26(2)22-27(3)23-28(4)34(45-47(20,21)38(11,12)13)29(5)24-30(6)35(41)39(14,15)36(43-17)31(7)32(25-33(40)42-16)44-46(18,19)37(8,9)10/h22-23,27,29-32,34,36H,24-25H2,1-21H3/b28-23+/t27-,29-,30-,31+,32-,34+,36-/m0/s1.
What are the key properties of methyl (3S,4S,5S,8S,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadeca-12,15-dienoate?
methyl (3S,4S,5S,8S,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadeca-12,15-dienoate has a molecular weight of 697.20 g/mol, XLogP of 10.79, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,5S,8S,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadeca-12,15-dienoate is sourced from PubChem (CID 52951214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).