[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C39H72O8Si2 — CID 162445778

IUPAC[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCOC(C)O[C@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O[C@H](/C(C)=C/C=C/[C@@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/[C@@H]1OC(C)=O
InChIInChI=1S/C39H72O8Si2/c1-18-42-32(6)46-39(13)25-24-33(47-49(16,17)38(10,11)12)26-35(41)45-36(30(4)22-23-34(39)44-31(5)40)29(3)21-19-20-28(2)27-43-48(14,15)37(7,8)9/h19-23,28,30,32-34,36H,18,24-27H2,1-17H3/b20-19+,23-22+,29-21+/t28-,30+,32?,33-,34+,36-,39-/m1/s1
InChIKeyZAXBTGANVPCNPI-IKNGAQDCSA-N
MW725.17 g/mol
LogP9.91
Rot. Bonds13

About [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 162445778) has the molecular formula C39H72O8Si2 and a molecular weight of 725.17 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID162445778
Molecular FormulaC39H72O8Si2
Molecular Weight725.17 g/mol
Exact Mass724.48
IUPAC Name[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCOC(C)O[C@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O[C@H](/C(C)=C/C=C/[C@@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/[C@@H]1OC(C)=O
InChIInChI=1S/C39H72O8Si2/c1-18-42-32(6)46-39(13)25-24-33(47-49(16,17)38(10,11)12)26-35(41)45-36(30(4)22-23-34(39)44-31(5)40)29(3)21-19-20-28(2)27-43-48(14,15)37(7,8)9/h19-23,28,30,32-34,36H,18,24-27H2,1-17H3/b20-19+,23-22+,29-21+/t28-,30+,32?,33-,34+,36-,39-/m1/s1
InChIKeyZAXBTGANVPCNPI-IKNGAQDCSA-N
XLogP9.91
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.17
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Related Compounds

ethyl 2-[(2R,5S)-5-[(1R,2R,3R,6E)-1-(methoxymethoxy)-3,9-dimethyl-5-methylidene-2-tri(propan-2-yl)silyloxydeca-6,9-dienyl]oxolan-2-yl]acetate
CID 15953255
(3R,6R,7S,8E,10S,11S,12E,14E,16S,18R,19R,20R,21S)-3,6,21-tris(1-ethoxyethoxy)-7-hydroxy-6,10,12,16,20-pentamethyl-18,19-epoxytricosa-8,12,14-triene-11-olide
CID 16202136
(3R,6R,7S,8E,10S,11S,12E,14E,16S,18R,19R,20R,21S)-7-acetoxy-3,6,21-tris(1-ethoxyethoxy)-6,10,12,16,20-pentamethyl-18,19-epoxytricosa-8,12,14-triene-11-olide
CID 16202139
(3R,6R,7S,8E,10S,11S,12E,14E,16R,18R,19R,20R,21S)-7-acetoxy-3,6,16,21-tetrakis(1-ethoxyethoxy)-6,10,12,16,20-pentamethyl-18,19-epoxytricosa-8,12,14-triene-11-olide
CID 16202140
(3E,9E,12S,15E,17R,19S,22R,23S,24R,26S)-3,12,16,17,24,26-hexamethyl-14-methylidene-17,19,22,23-tetrakis(triethylsilyloxy)-1-oxacyclohexacosa-3,9,15-triene-2,8,21-trione
CID 24898432
(1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2S,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylocta-4,6-dien-2-yl]-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one
CID 44254271
ethyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate
CID 56590591
[(1R,2E)-1-[(2R,5R)-5-but-2-ynyloxolan-2-yl]-5-methylhexa-2,4-dienyl] 2-[(2S,3R,5R)-3-methyl-5-[(E,1S,2R,6R,7S,9R,10S)-1,2,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5,6,10-trimethyl-3-methylidene-9-triethylsilyloxytridec-4-en-11-ynyl]oxolan-2-yl]acetate
CID 72374791
(1R,2R,6S,7R,9R,10S,11R,13E,15R,16S,18R,19S,23R)-10,11,16-tris[[tert-butyl(dimethyl)silyl]oxy]-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dienyl]-18-triethylsilyloxy-3,26,27-trioxatricyclo[21.2.1.16,9]heptacos-13-en-20-yn-4-one
CID 72374906
(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one
CID 134830909
(4S,6S,8R,10E,13S,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,13,22-trimethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxolane]-2-one
CID 134922891
[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 16742649

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 162445778) is [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CCOC(C)O[C@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O[C@H](/C(C)=C/C=C/[C@@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is ZAXBTGANVPCNPI-IKNGAQDCSA-N. The full InChI is InChI=1S/C39H72O8Si2/c1-18-42-32(6)46-39(13)25-24-33(47-49(16,17)38(10,11)12)26-35(41)45-36(30(4)22-23-34(39)44-31(5)40)29(3)21-19-20-28(2)27-43-48(14,15)37(7,8)9/h19-23,28,30,32-34,36H,18,24-27H2,1-17H3/b20-19+,23-22+,29-21+/t28-,30+,32?,33-,34+,36-,39-/m1/s1.
What are the key properties of [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 725.17 g/mol, XLogP of 9.91, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 162445778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).