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

C44H78O10Si — CID 90949709

IUPAC[10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCOC(C)OC(CC)C(C)C1OC1CC(C)C=CC=C(C)C1OC(=O)CC(O[Si](C)(C)C(C)(C)C)CCC(C)(OC(C)OCC)C(OC(C)=O)C=CC1C
InChIInChI=1S/C44H78O10Si/c1-17-37(50-34(9)47-18-2)32(7)42-38(51-42)27-29(4)21-20-22-30(5)41-31(6)23-24-39(49-33(8)45)44(14,53-35(10)48-19-3)26-25-36(28-40(46)52-41)54-55(15,16)43(11,12)13/h20-24,29,31-32,34-39,41-42H,17-19,25-28H2,1-16H3
InChIKeyPAPSOSGUWLFART-UHFFFAOYSA-N
MW795.18 g/mol
LogP9.86
Rot. Bonds19

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

[10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 90949709) has the molecular formula C44H78O10Si and a molecular weight of 795.18 g/mol. Its IUPAC name is [10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID90949709
Molecular FormulaC44H78O10Si
Molecular Weight795.18 g/mol
Exact Mass794.54
IUPAC Name[10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCOC(C)OC(CC)C(C)C1OC1CC(C)C=CC=C(C)C1OC(=O)CC(O[Si](C)(C)C(C)(C)C)CCC(C)(OC(C)OCC)C(OC(C)=O)C=CC1C
InChIInChI=1S/C44H78O10Si/c1-17-37(50-34(9)47-18-2)32(7)42-38(51-42)27-29(4)21-20-22-30(5)41-31(6)23-24-39(49-33(8)45)44(14,53-35(10)48-19-3)26-25-36(28-40(46)52-41)54-55(15,16)43(11,12)13/h20-24,29,31-32,34-39,41-42H,17-19,25-28H2,1-16H3
InChIKeyPAPSOSGUWLFART-UHFFFAOYSA-N
XLogP9.86
TPSA111.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.18
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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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
(3R,6R,7S,8E,10S,11S,12E,14E,16R,18R,19R,20R,21S)-3,6,16,21-tetrakis(1-ethoxyethoxy)-7-hydroxy-6,10,12,16,20-pentamethyl-18,19-epoxytricosa-8,12,14-triene-11-olide
CID 16202141
[(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
(9E)-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-hydroxy-7,8-dimethoxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one
CID 21023940
(2E)-5-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-9-hydroxy-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-ene-7,14-dione
CID 21023941
(2E)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-ene-7,14-dione
CID 21023942
(8E,12E,14E)-3,21-bis(t-Butyldimethylsiloxy)-6,7-dihydroxy-6,10,12,16,20-pentamethyl-18,19-epoxytricosa-8,12,14-trien-11-olide
CID 21023943
(8E,12E,14E)-3,6,21-Tri(1-ethoxyethoxy)-7-hydroxy-6,10,12,16,20-pentamethyl-18,19-epoxytricosa-8,12,14-trien-11-olide
CID 21023947
(8E,12E,14E)-7-acetoxy-21-ethoxyacetoxy-6-(1-ethoxyethoxy)-3-hydroxy-6,10,12,16,20-pentamethyl-18,19-epoxytricosa-8,12,14-trien-11-olide
CID 21023989

Frequently Asked Questions

What is the IUPAC name of [10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 90949709) is [10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CCOC(C)OC(CC)C(C)C1OC1CC(C)C=CC=C(C)C1OC(=O)CC(O[Si](C)(C)C(C)(C)C)CCC(C)(OC(C)OCC)C(OC(C)=O)C=CC1C.
What is the InChIKey of [10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is PAPSOSGUWLFART-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78O10Si/c1-17-37(50-34(9)47-18-2)32(7)42-38(51-42)27-29(4)21-20-22-30(5)41-31(6)23-24-39(49-33(8)45)44(14,53-35(10)48-19-3)26-25-36(28-40(46)52-41)54-55(15,16)43(11,12)13/h20-24,29,31-32,34-39,41-42H,17-19,25-28H2,1-16H3.
What are the key properties of [10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 795.18 g/mol, XLogP of 9.86, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 90949709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).