[(4R,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-bis(methoxymethoxy)undec-1-en-4-yl] prop-2-enoate

C24H46O7Si — CID 11317490

IUPAC[(4R,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-bis(methoxymethoxy)undec-1-en-4-yl] prop-2-enoate
SMILESC=CC[C@@H](OC(=O)C=C)[C@@H](OCOC)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCC)OCOC
InChIInChI=1S/C24H46O7Si/c1-11-14-16-19(28-17-26-7)23(31-32(9,10)24(4,5)6)22(29-18-27-8)20(15-12-2)30-21(25)13-3/h12-13,19-20,22-23H,2-3,11,14-18H2,1,4-10H3/t19-,20+,22+,23+/m0/s1
InChIKeyDWAJVQZKCSPGRF-KKSHJYNMSA-N
MW474.71 g/mol
LogP5.22
Rot. Bonds18

About [(4R,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-bis(methoxymethoxy)undec-1-en-4-yl] prop-2-enoate

[(4R,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-bis(methoxymethoxy)undec-1-en-4-yl] prop-2-enoate (PubChem CID 11317490) has the molecular formula C24H46O7Si and a molecular weight of 474.71 g/mol. Its IUPAC name is [(4R,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-bis(methoxymethoxy)undec-1-en-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[(4R,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-bis(methoxymethoxy)undec-1-en-4-yl] prop-2-enoate
PubChem CID11317490
Molecular FormulaC24H46O7Si
Molecular Weight474.71 g/mol
Exact Mass474.30
IUPAC Name[(4R,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-bis(methoxymethoxy)undec-1-en-4-yl] prop-2-enoate
SMILESC=CC[C@@H](OC(=O)C=C)[C@@H](OCOC)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCC)OCOC
InChIInChI=1S/C24H46O7Si/c1-11-14-16-19(28-17-26-7)23(31-32(9,10)24(4,5)6)22(29-18-27-8)20(15-12-2)30-21(25)13-3/h12-13,19-20,22-23H,2-3,11,14-18H2,1,4-10H3/t19-,20+,22+,23+/m0/s1
InChIKeyDWAJVQZKCSPGRF-KKSHJYNMSA-N
XLogP5.22
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.71
LogP ≤ 55.22
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(13Z)-7-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1,4,11-trioxaspiro[4.9]tetradec-13-en-12-one
CID 11760087
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
1-[2-(Tert-butyldimethylsilanyloxy)ethyl]-2-(2-methoxyethoxymethoxy)but-3-enylester
CID 46894691
[(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
[(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
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
tert-butyl-dimethyl-[(2R,3S,12S)-3,12,13-tris(methoxymethoxy)pentadec-14-en-2-yl]oxysilane
CID 155935153
[(2R,3S,12S,13R)-3,12,13-tris(methoxymethoxy)pentadec-14-en-2-yl] prop-2-enoate
CID 155935154
tert-butyl-dimethyl-[(2R,3S,12S,13S)-3,12,13-tris(methoxymethoxy)pentadec-14-en-2-yl]oxysilane
CID 155935158
tert-butyl-dimethyl-[(2R,3S,12S,13R)-3,12,13-tris(methoxymethoxy)pentadec-14-en-2-yl]oxysilane
CID 155935160

Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-bis(methoxymethoxy)undec-1-en-4-yl] prop-2-enoate?
The IUPAC name of [(4R,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-bis(methoxymethoxy)undec-1-en-4-yl] prop-2-enoate (CID 11317490) is [(4R,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-bis(methoxymethoxy)undec-1-en-4-yl] prop-2-enoate.
What is the SMILES notation for [(4R,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-bis(methoxymethoxy)undec-1-en-4-yl] prop-2-enoate?
The canonical SMILES for [(4R,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-bis(methoxymethoxy)undec-1-en-4-yl] prop-2-enoate is C=CC[C@@H](OC(=O)C=C)[C@@H](OCOC)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCC)OCOC.
What is the InChIKey of [(4R,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-bis(methoxymethoxy)undec-1-en-4-yl] prop-2-enoate?
The InChIKey is DWAJVQZKCSPGRF-KKSHJYNMSA-N. The full InChI is InChI=1S/C24H46O7Si/c1-11-14-16-19(28-17-26-7)23(31-32(9,10)24(4,5)6)22(29-18-27-8)20(15-12-2)30-21(25)13-3/h12-13,19-20,22-23H,2-3,11,14-18H2,1,4-10H3/t19-,20+,22+,23+/m0/s1.
What are the key properties of [(4R,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-bis(methoxymethoxy)undec-1-en-4-yl] prop-2-enoate?
[(4R,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-bis(methoxymethoxy)undec-1-en-4-yl] prop-2-enoate has a molecular weight of 474.71 g/mol, XLogP of 5.22, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-bis(methoxymethoxy)undec-1-en-4-yl] prop-2-enoate is sourced from PubChem (CID 11317490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).