[(2R,3R,4S,5S,6R,8E,10E,12S)-3,5-bis[[diethyl(propan-2-yl)silyl]oxy]-4-ethyl-12-methoxy-2,6,8-trimethyl-12-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]dodeca-8,10-dienyl] 2,2-dimethylpropanoate

C44H86O7Si2 — CID 10985614

IUPAC[(2R,3R,4S,5S,6R,8E,10E,12S)-3,5-bis[[diethyl(propan-2-yl)silyl]oxy]-4-ethyl-12-methoxy-2,6,8-trimethyl-12-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]dodeca-8,10-dienyl] 2,2-dimethylpropanoate
SMILESCC[C@@H]([C@@H](O[Si](CC)(CC)C(C)C)[C@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]1OC(C)(C)OC[C@@H]1C)[C@H](O[Si](CC)(CC)C(C)C)[C@H](C)COC(=O)C(C)(C)C
InChIInChI=1S/C44H86O7Si2/c1-20-37(40(51-53(23-4,24-5)32(8)9)35(12)29-47-42(45)43(14,15)16)39(50-52(21-2,22-3)31(6)7)34(11)28-33(10)26-25-27-38(46-19)41-36(13)30-48-44(17,18)49-41/h25-27,31-32,34-41H,20-24,28-30H2,1-19H3/b27-25+,33-26+/t34-,35-,36+,37+,38+,39+,40-,41-/m1/s1
InChIKeyDNGFIRNYRWJBJY-UMJVQUJASA-N
MW783.34 g/mol
LogP12.13
Rot. Bonds23

About [(2R,3R,4S,5S,6R,8E,10E,12S)-3,5-bis[[diethyl(propan-2-yl)silyl]oxy]-4-ethyl-12-methoxy-2,6,8-trimethyl-12-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]dodeca-8,10-dienyl] 2,2-dimethylpropanoate

[(2R,3R,4S,5S,6R,8E,10E,12S)-3,5-bis[[diethyl(propan-2-yl)silyl]oxy]-4-ethyl-12-methoxy-2,6,8-trimethyl-12-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]dodeca-8,10-dienyl] 2,2-dimethylpropanoate (PubChem CID 10985614) has the molecular formula C44H86O7Si2 and a molecular weight of 783.34 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R,8E,10E,12S)-3,5-bis[[diethyl(propan-2-yl)silyl]oxy]-4-ethyl-12-methoxy-2,6,8-trimethyl-12-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]dodeca-8,10-dienyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R,8E,10E,12S)-3,5-bis[[diethyl(propan-2-yl)silyl]oxy]-4-ethyl-12-methoxy-2,6,8-trimethyl-12-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]dodeca-8,10-dienyl] 2,2-dimethylpropanoate
PubChem CID10985614
Molecular FormulaC44H86O7Si2
Molecular Weight783.34 g/mol
Exact Mass782.59
IUPAC Name[(2R,3R,4S,5S,6R,8E,10E,12S)-3,5-bis[[diethyl(propan-2-yl)silyl]oxy]-4-ethyl-12-methoxy-2,6,8-trimethyl-12-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]dodeca-8,10-dienyl] 2,2-dimethylpropanoate
SMILESCC[C@@H]([C@@H](O[Si](CC)(CC)C(C)C)[C@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]1OC(C)(C)OC[C@@H]1C)[C@H](O[Si](CC)(CC)C(C)C)[C@H](C)COC(=O)C(C)(C)C
InChIInChI=1S/C44H86O7Si2/c1-20-37(40(51-53(23-4,24-5)32(8)9)35(12)29-47-42(45)43(14,15)16)39(50-52(21-2,22-3)31(6)7)34(11)28-33(10)26-25-27-38(46-19)41-36(13)30-48-44(17,18)49-41/h25-27,31-32,34-41H,20-24,28-30H2,1-19H3/b27-25+,33-26+/t34-,35-,36+,37+,38+,39+,40-,41-/m1/s1
InChIKeyDNGFIRNYRWJBJY-UMJVQUJASA-N
XLogP12.13
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.34
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6R,8E,10E,12S)-3,5-bis[[diethyl(propan-2-yl)silyl]oxy]-4-ethyl-12-methoxy-2,6,8-trimethyl-12-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]dodeca-8,10-dienyl] 2,2-dimethylpropanoate 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

[(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
CID 11387342
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-[(2S,3Z,5E,8R,9S,10R)-2-acetyloxy-8,9,10,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]undeca-3,5-dienyl]-6-(methoxymethyl)oxan-3-yl] acetate
CID 13830764
tert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
CID 24749653
ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate
CID 25052810
[(2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienyl] 2,2-dimethylpropanoate
CID 25108330
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S,6S)-2,2,5-trimethyl-6-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-1,3-dioxan-4-yl]pent-4-ynoxy]-dimethylsilane
CID 25146468
3,4,5-Tris((triethylsilyl)oxy)-6-(((triethylsilyl)oxy)methyl)tetrahydro-2H-pyran-2-yl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate
CID 73441708
2-trimethylsilylethoxymethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate
CID 134887054
tert-butyl-[[(2R,3S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
CID 134940747
[(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] butanoate
CID 134961717
[(Z)-3-[(5S)-6-[(2E,4E,6E,8R)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate
CID 134982257
(1S,2R,3E,5Z,9S,10R,11R,12S,14Z,16S,17S,18S,19Z,21S)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one
CID 139252533

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R,8E,10E,12S)-3,5-bis[[diethyl(propan-2-yl)silyl]oxy]-4-ethyl-12-methoxy-2,6,8-trimethyl-12-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]dodeca-8,10-dienyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4S,5S,6R,8E,10E,12S)-3,5-bis[[diethyl(propan-2-yl)silyl]oxy]-4-ethyl-12-methoxy-2,6,8-trimethyl-12-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]dodeca-8,10-dienyl] 2,2-dimethylpropanoate (CID 10985614) is [(2R,3R,4S,5S,6R,8E,10E,12S)-3,5-bis[[diethyl(propan-2-yl)silyl]oxy]-4-ethyl-12-methoxy-2,6,8-trimethyl-12-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]dodeca-8,10-dienyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R,8E,10E,12S)-3,5-bis[[diethyl(propan-2-yl)silyl]oxy]-4-ethyl-12-methoxy-2,6,8-trimethyl-12-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]dodeca-8,10-dienyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4S,5S,6R,8E,10E,12S)-3,5-bis[[diethyl(propan-2-yl)silyl]oxy]-4-ethyl-12-methoxy-2,6,8-trimethyl-12-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]dodeca-8,10-dienyl] 2,2-dimethylpropanoate is CC[C@@H]([C@@H](O[Si](CC)(CC)C(C)C)[C@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]1OC(C)(C)OC[C@@H]1C)[C@H](O[Si](CC)(CC)C(C)C)[C@H](C)COC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3R,4S,5S,6R,8E,10E,12S)-3,5-bis[[diethyl(propan-2-yl)silyl]oxy]-4-ethyl-12-methoxy-2,6,8-trimethyl-12-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]dodeca-8,10-dienyl] 2,2-dimethylpropanoate?
The InChIKey is DNGFIRNYRWJBJY-UMJVQUJASA-N. The full InChI is InChI=1S/C44H86O7Si2/c1-20-37(40(51-53(23-4,24-5)32(8)9)35(12)29-47-42(45)43(14,15)16)39(50-52(21-2,22-3)31(6)7)34(11)28-33(10)26-25-27-38(46-19)41-36(13)30-48-44(17,18)49-41/h25-27,31-32,34-41H,20-24,28-30H2,1-19H3/b27-25+,33-26+/t34-,35-,36+,37+,38+,39+,40-,41-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R,8E,10E,12S)-3,5-bis[[diethyl(propan-2-yl)silyl]oxy]-4-ethyl-12-methoxy-2,6,8-trimethyl-12-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]dodeca-8,10-dienyl] 2,2-dimethylpropanoate?
[(2R,3R,4S,5S,6R,8E,10E,12S)-3,5-bis[[diethyl(propan-2-yl)silyl]oxy]-4-ethyl-12-methoxy-2,6,8-trimethyl-12-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]dodeca-8,10-dienyl] 2,2-dimethylpropanoate has a molecular weight of 783.34 g/mol, XLogP of 12.13, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R,8E,10E,12S)-3,5-bis[[diethyl(propan-2-yl)silyl]oxy]-4-ethyl-12-methoxy-2,6,8-trimethyl-12-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]dodeca-8,10-dienyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10985614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).