[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate

C27H50O5Si — CID 72708010

IUPAC[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
SMILESC=C[C@H](CCC(=O)O[C@H](CCCCCCC)[C@H]1OC(C)(C)O[C@H]1C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O5Si/c1-11-14-15-16-17-18-23(25-22(13-3)30-27(7,8)31-25)29-24(28)20-19-21(12-2)32-33(9,10)26(4,5)6/h12-13,21-23,25H,2-3,11,14-20H2,1,4-10H3/t21-,22+,23-,25+/m1/s1
InChIKeyLFSVEOJEHAHSQC-QENXHYHDSA-N
MW482.78 g/mol
LogP7.32
Rot. Bonds15

About [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate

[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate (PubChem CID 72708010) has the molecular formula C27H50O5Si and a molecular weight of 482.78 g/mol. Its IUPAC name is [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate.

Molecular Properties

Compound Name[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
PubChem CID72708010
Molecular FormulaC27H50O5Si
Molecular Weight482.78 g/mol
Exact Mass482.34
IUPAC Name[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
SMILESC=C[C@H](CCC(=O)O[C@H](CCCCCCC)[C@H]1OC(C)(C)O[C@H]1C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O5Si/c1-11-14-15-16-17-18-23(25-22(13-3)30-27(7,8)31-25)29-24(28)20-19-21(12-2)32-33(9,10)26(4,5)6/h12-13,21-23,25H,2-3,11,14-20H2,1,4-10H3/t21-,22+,23-,25+/m1/s1
InChIKeyLFSVEOJEHAHSQC-QENXHYHDSA-N
XLogP7.32
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.78
LogP ≤ 57.32
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 [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate with MolForge

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Related Compounds

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
(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
(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
[(2S)-pent-4-en-2-yl] 5-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-ynoate
CID 11282371
methyl (5Z,8Z)-9-[(4R,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]nona-5,8-dienoate
CID 10481862
(1R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-one
CID 10736878
ethyl (Z)-10-[(4R,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate
CID 10973259
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
[(1R)-1-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate
CID 11222860
[(4R,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-bis(methoxymethoxy)undec-1-en-4-yl] prop-2-enoate
CID 11317490

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate?
The IUPAC name of [(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) is [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate.
What is the SMILES notation for [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate?
The canonical SMILES for [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate is C=C[C@H](CCC(=O)O[C@H](CCCCCCC)[C@H]1OC(C)(C)O[C@H]1C=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate?
The InChIKey is LFSVEOJEHAHSQC-QENXHYHDSA-N. The full InChI is InChI=1S/C27H50O5Si/c1-11-14-15-16-17-18-23(25-22(13-3)30-27(7,8)31-25)29-24(28)20-19-21(12-2)32-33(9,10)26(4,5)6/h12-13,21-23,25H,2-3,11,14-20H2,1,4-10H3/t21-,22+,23-,25+/m1/s1.
What are the key properties of [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate?
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate has a molecular weight of 482.78 g/mol, XLogP of 7.32, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate is sourced from PubChem (CID 72708010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).