[(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate

C65H112O7Si4 — CID 73441708

IUPAC[(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate
SMILESCC[Si](CC)(CC)OC[C@@H]1O[C@H](OC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C65H112O7Si4/c1-21-73(22-2,23-3)67-51-59-60(70-74(24-4,25-5)26-6)61(71-75(27-7,28-8)29-9)62(72-76(30-10,31-11)32-12)64(68-59)69-63(66)57(18)46-37-45-54(15)43-35-41-52(13)39-33-34-40-53(14)42-36-44-55(16)48-49-58-56(17)47-38-50-65(58,19)20/h33-37,39-46,48-49,59-62,64H,21-32,38,47,50-51H2,1-20H3/b34-33+,41-35+,42-36+,45-37+,49-48+,52-39+,53-40+,54-43+,55-44+,57-46+/t59-,60-,61+,62-,64+/m0/s1
InChIKeyKHPPYZADDPKYRD-NJJAPITQSA-N
MW1117.95 g/mol
LogP19.49
Rot. Bonds33

About [(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate

[(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate (PubChem CID 73441708) has the molecular formula C65H112O7Si4 and a molecular weight of 1117.95 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate
PubChem CID73441708
Molecular FormulaC65H112O7Si4
Molecular Weight1117.95 g/mol
Exact Mass1116.75
IUPAC Name[(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate
SMILESCC[Si](CC)(CC)OC[C@@H]1O[C@H](OC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C65H112O7Si4/c1-21-73(22-2,23-3)67-51-59-60(70-74(24-4,25-5)26-6)61(71-75(27-7,28-8)29-9)62(72-76(30-10,31-11)32-12)64(68-59)69-63(66)57(18)46-37-45-54(15)43-35-41-52(13)39-33-34-40-53(14)42-36-44-55(16)48-49-58-56(17)47-38-50-65(58,19)20/h33-37,39-46,48-49,59-62,64H,21-32,38,47,50-51H2,1-20H3/b34-33+,41-35+,42-36+,45-37+,49-48+,52-39+,53-40+,54-43+,55-44+,57-46+/t59-,60-,61+,62-,64+/m0/s1
InChIKeyKHPPYZADDPKYRD-NJJAPITQSA-N
XLogP19.49
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.95
LogP ≤ 519.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate with MolForge

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Related Compounds

2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexenyl)-2,4,6,8,10,12,14,16,18,20-henicosadecaenoic acid beta-D-glucopyranosyl ester
CID 11767516
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate
CID 73441699
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
[(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
Neurosporaxanthin beta-D-glucopyranoside
CID 21776963
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 11828325
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxyoxan-2-yl]methyl acetate
CID 16222135
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxan-2-yl]methyl acetate
CID 54173101
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 54426961
[(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate
CID 59094723
[(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] propanoate
CID 59566088
methyl (2E,4E,6E,8R,9R,11E,18R,19S,21R,22R)-9-[(2R,3R,4S,5S,6S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-6-methyloxan-2-yl]oxy-18-[tert-butyl(dimethyl)silyl]oxy-22-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-21,22-dihydroxy-19-methoxy-2,4,6,8,13-pentamethyldocosa-2,4,6,11-tetraenoate
CID 60090930

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate?
The IUPAC name of [(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate (CID 73441708) is [(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate is CC[Si](CC)(CC)OC[C@@H]1O[C@H](OC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@H]1O[Si](CC)(CC)CC.
What is the InChIKey of [(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate?
The InChIKey is KHPPYZADDPKYRD-NJJAPITQSA-N. The full InChI is InChI=1S/C65H112O7Si4/c1-21-73(22-2,23-3)67-51-59-60(70-74(24-4,25-5)26-6)61(71-75(27-7,28-8)29-9)62(72-76(30-10,31-11)32-12)64(68-59)69-63(66)57(18)46-37-45-54(15)43-35-41-52(13)39-33-34-40-53(14)42-36-44-55(16)48-49-58-56(17)47-38-50-65(58,19)20/h33-37,39-46,48-49,59-62,64H,21-32,38,47,50-51H2,1-20H3/b34-33+,41-35+,42-36+,45-37+,49-48+,52-39+,53-40+,54-43+,55-44+,57-46+/t59-,60-,61+,62-,64+/m0/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate?
[(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate has a molecular weight of 1117.95 g/mol, XLogP of 19.49, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate is sourced from PubChem (CID 73441708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).