ethyl (E,3R,6R)-3-[(2R,3R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]pentan-3-yl]-6-(methoxymethoxy)-2-methylhept-4-enoate

C31H60O7Si — CID 11734511

IUPACethyl (E,3R,6R)-3-[(2R,3R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]pentan-3-yl]-6-(methoxymethoxy)-2-methylhept-4-enoate
SMILESCCOC(=O)C(C)[C@H](/C=C/[C@@H](C)OCOC)[C@H](CCO[Si](C)(C)C(C)(C)C)[C@H](C)CC1(CC(C)C)OCCO1
InChIInChI=1S/C31H60O7Si/c1-13-34-29(32)26(6)28(15-14-25(5)35-22-33-10)27(16-17-38-39(11,12)30(7,8)9)24(4)21-31(20-23(2)3)36-18-19-37-31/h14-15,23-28H,13,16-22H2,1-12H3/b15-14+/t24-,25-,26?,27-,28+/m1/s1
InChIKeyRFMLYFMDNPUEPB-GCIBYNSMSA-N
MW572.90 g/mol
LogP7.21
Rot. Bonds18

About ethyl (E,3R,6R)-3-[(2R,3R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]pentan-3-yl]-6-(methoxymethoxy)-2-methylhept-4-enoate

ethyl (E,3R,6R)-3-[(2R,3R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]pentan-3-yl]-6-(methoxymethoxy)-2-methylhept-4-enoate (PubChem CID 11734511) has the molecular formula C31H60O7Si and a molecular weight of 572.90 g/mol. Its IUPAC name is ethyl (E,3R,6R)-3-[(2R,3R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]pentan-3-yl]-6-(methoxymethoxy)-2-methylhept-4-enoate.

Molecular Properties

Compound Nameethyl (E,3R,6R)-3-[(2R,3R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]pentan-3-yl]-6-(methoxymethoxy)-2-methylhept-4-enoate
PubChem CID11734511
Molecular FormulaC31H60O7Si
Molecular Weight572.90 g/mol
Exact Mass572.41
IUPAC Nameethyl (E,3R,6R)-3-[(2R,3R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]pentan-3-yl]-6-(methoxymethoxy)-2-methylhept-4-enoate
SMILESCCOC(=O)C(C)[C@H](/C=C/[C@@H](C)OCOC)[C@H](CCO[Si](C)(C)C(C)(C)C)[C@H](C)CC1(CC(C)C)OCCO1
InChIInChI=1S/C31H60O7Si/c1-13-34-29(32)26(6)28(15-14-25(5)35-22-33-10)27(16-17-38-39(11,12)30(7,8)9)24(4)21-31(20-23(2)3)36-18-19-37-31/h14-15,23-28H,13,16-22H2,1-12H3/b15-14+/t24-,25-,26?,27-,28+/m1/s1
InChIKeyRFMLYFMDNPUEPB-GCIBYNSMSA-N
XLogP7.21
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.90
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze ethyl (E,3R,6R)-3-[(2R,3R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]pentan-3-yl]-6-(methoxymethoxy)-2-methylhept-4-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]acetate
CID 10874099
(4R,8E,10S,11R,12E,14R,15R)-15-[(E,2R)-hept-3-en-2-yl]-4,11,14-trimethyl-5-methylidene-10-(2-trimethylsilylethoxymethoxy)-1-oxacyclopentadeca-8,12-dien-2-one
CID 134980371
(1S,6S,9R,13R,14Z,17S)-14-[diethoxy(methyl)silyl]-6,13-dimethyl-11,19-dimethylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one
CID 138976282
(1S,6S,9R,13R,14Z,17R)-15-[diethoxy(methyl)silyl]-6,13-dimethyl-11,19-dimethylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one
CID 138976283
ethyl (5S,6S,7E,11Z)-5-acetyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-7,11-dienoate
CID 10674519
ethyl (5R,6S,7E,11Z)-5-acetyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-7,11-dienoate
CID 10840737
[tert-butyl(dimethyl)silyl] (E,2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate
CID 9931630
(3S)-3-[(E)-2-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoic acid
CID 21363981
[2-butan-2-yl-2-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methyl octanoate
CID 58004852
(2-Butan-2-yl-2-prop-1-enyl-1,3-dioxolan-4-yl)methyl octanoate
CID 90747330
methyl 5-[(4S,5R)-4-[(2S)-butan-2-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 91222452
[tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate
CID 91524996

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3R,6R)-3-[(2R,3R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]pentan-3-yl]-6-(methoxymethoxy)-2-methylhept-4-enoate?
The IUPAC name of ethyl (E,3R,6R)-3-[(2R,3R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]pentan-3-yl]-6-(methoxymethoxy)-2-methylhept-4-enoate (CID 11734511) is ethyl (E,3R,6R)-3-[(2R,3R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]pentan-3-yl]-6-(methoxymethoxy)-2-methylhept-4-enoate.
What is the SMILES notation for ethyl (E,3R,6R)-3-[(2R,3R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]pentan-3-yl]-6-(methoxymethoxy)-2-methylhept-4-enoate?
The canonical SMILES for ethyl (E,3R,6R)-3-[(2R,3R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]pentan-3-yl]-6-(methoxymethoxy)-2-methylhept-4-enoate is CCOC(=O)C(C)[C@H](/C=C/[C@@H](C)OCOC)[C@H](CCO[Si](C)(C)C(C)(C)C)[C@H](C)CC1(CC(C)C)OCCO1.
What is the InChIKey of ethyl (E,3R,6R)-3-[(2R,3R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]pentan-3-yl]-6-(methoxymethoxy)-2-methylhept-4-enoate?
The InChIKey is RFMLYFMDNPUEPB-GCIBYNSMSA-N. The full InChI is InChI=1S/C31H60O7Si/c1-13-34-29(32)26(6)28(15-14-25(5)35-22-33-10)27(16-17-38-39(11,12)30(7,8)9)24(4)21-31(20-23(2)3)36-18-19-37-31/h14-15,23-28H,13,16-22H2,1-12H3/b15-14+/t24-,25-,26?,27-,28+/m1/s1.
What are the key properties of ethyl (E,3R,6R)-3-[(2R,3R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]pentan-3-yl]-6-(methoxymethoxy)-2-methylhept-4-enoate?
ethyl (E,3R,6R)-3-[(2R,3R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]pentan-3-yl]-6-(methoxymethoxy)-2-methylhept-4-enoate has a molecular weight of 572.90 g/mol, XLogP of 7.21, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3R,6R)-3-[(2R,3R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]pentan-3-yl]-6-(methoxymethoxy)-2-methylhept-4-enoate is sourced from PubChem (CID 11734511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).