ethyl (Z)-10-[(4S,5R)-5-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate

C29H54O5Si — CID 10994821

IUPACethyl (Z)-10-[(4S,5R)-5-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate
SMILESCC/C=C\C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1/C=C\CCCCCCCC(=O)OCC
InChIInChI=1S/C29H54O5Si/c1-10-12-18-22-25(34-35(8,9)28(3,4)5)27-24(32-29(6,7)33-27)21-19-16-14-13-15-17-20-23-26(30)31-11-2/h12,18-19,21,24-25,27H,10-11,13-17,20,22-23H2,1-9H3/b18-12-,21-19-/t24-,25-,27+/m0/s1
InChIKeyQGSFLCVEYSNBMZ-DNPJPOKSSA-N
MW510.83 g/mol
LogP8.10
Rot. Bonds16

About ethyl (Z)-10-[(4S,5R)-5-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate

ethyl (Z)-10-[(4S,5R)-5-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate (PubChem CID 10994821) has the molecular formula C29H54O5Si and a molecular weight of 510.83 g/mol. Its IUPAC name is ethyl (Z)-10-[(4S,5R)-5-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate.

Molecular Properties

Compound Nameethyl (Z)-10-[(4S,5R)-5-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate
PubChem CID10994821
Molecular FormulaC29H54O5Si
Molecular Weight510.83 g/mol
Exact Mass510.37
IUPAC Nameethyl (Z)-10-[(4S,5R)-5-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate
SMILESCC/C=C\C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1/C=C\CCCCCCCC(=O)OCC
InChIInChI=1S/C29H54O5Si/c1-10-12-18-22-25(34-35(8,9)28(3,4)5)27-24(32-29(6,7)33-27)21-19-16-14-13-15-17-20-23-26(30)31-11-2/h12,18-19,21,24-25,27H,10-11,13-17,20,22-23H2,1-9H3/b18-12-,21-19-/t24-,25-,27+/m0/s1
InChIKeyQGSFLCVEYSNBMZ-DNPJPOKSSA-N
XLogP8.10
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.83
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (Z)-10-[(4S,5R)-5-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate with MolForge

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Related Compounds

12,13-Epoxy-11-hydroxyoctadec-9-enoic acid, methyl ester, trimethylsilyl ether
CID 91740956
methyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11785884
ethyl (E)-3-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 44516071
ethyl (2E)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]hexanoate
CID 49857663
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
CID 72708010
ethyl (E)-3-[(4S,5R)-5-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135021497
(3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one
CID 135022646
[(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
CID 135022818
(3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 135023110
ethyl (Z)-3-[(4S,5R)-5-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135024773
ethyl (E)-3-[(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 138967741
(3aS,5R,9S,10E,11aS)-9-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-7H-[1,3]dioxolo[4,5-d]oxecin-7-one
CID 165365157

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-10-[(4S,5R)-5-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate?
The IUPAC name of ethyl (Z)-10-[(4S,5R)-5-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate (CID 10994821) is ethyl (Z)-10-[(4S,5R)-5-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate.
What is the SMILES notation for ethyl (Z)-10-[(4S,5R)-5-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate?
The canonical SMILES for ethyl (Z)-10-[(4S,5R)-5-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate is CC/C=C\C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1/C=C\CCCCCCCC(=O)OCC.
What is the InChIKey of ethyl (Z)-10-[(4S,5R)-5-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate?
The InChIKey is QGSFLCVEYSNBMZ-DNPJPOKSSA-N. The full InChI is InChI=1S/C29H54O5Si/c1-10-12-18-22-25(34-35(8,9)28(3,4)5)27-24(32-29(6,7)33-27)21-19-16-14-13-15-17-20-23-26(30)31-11-2/h12,18-19,21,24-25,27H,10-11,13-17,20,22-23H2,1-9H3/b18-12-,21-19-/t24-,25-,27+/m0/s1.
What are the key properties of ethyl (Z)-10-[(4S,5R)-5-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate?
ethyl (Z)-10-[(4S,5R)-5-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate has a molecular weight of 510.83 g/mol, XLogP of 8.10, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-10-[(4S,5R)-5-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate is sourced from PubChem (CID 10994821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).