4-[[(2R,3S,5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxy-3-carboxy-2-methylpropyl]-3,5-dihydroxy-2-methyloxan-2-yl]methyl]pent-4-enoic acid

C23H42O8Si — CID 11134546

IUPAC4-[[(2R,3S,5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxy-3-carboxy-2-methylpropyl]-3,5-dihydroxy-2-methyloxan-2-yl]methyl]pent-4-enoic acid
SMILESC=C(CCC(=O)O)C[C@@]1(C)O[C@@H](CC(C)(CC(=O)O)O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H42O8Si/c1-15(9-10-19(26)27)12-23(6)18(25)11-16(24)17(30-23)13-22(5,14-20(28)29)31-32(7,8)21(2,3)4/h16-18,24-25H,1,9-14H2,2-8H3,(H,26,27)(H,28,29)/t16-,17+,18+,22?,23-/m1/s1
InChIKeyCJDBQLQZCAVSFY-UHTMJCKESA-N
MW474.67 g/mol
LogP3.71
Rot. Bonds11

About 4-[[(2R,3S,5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxy-3-carboxy-2-methylpropyl]-3,5-dihydroxy-2-methyloxan-2-yl]methyl]pent-4-enoic acid

4-[[(2R,3S,5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxy-3-carboxy-2-methylpropyl]-3,5-dihydroxy-2-methyloxan-2-yl]methyl]pent-4-enoic acid (PubChem CID 11134546) has the molecular formula C23H42O8Si and a molecular weight of 474.67 g/mol. Its IUPAC name is 4-[[(2R,3S,5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxy-3-carboxy-2-methylpropyl]-3,5-dihydroxy-2-methyloxan-2-yl]methyl]pent-4-enoic acid.

Molecular Properties

Compound Name4-[[(2R,3S,5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxy-3-carboxy-2-methylpropyl]-3,5-dihydroxy-2-methyloxan-2-yl]methyl]pent-4-enoic acid
PubChem CID11134546
Molecular FormulaC23H42O8Si
Molecular Weight474.67 g/mol
Exact Mass474.26
IUPAC Name4-[[(2R,3S,5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxy-3-carboxy-2-methylpropyl]-3,5-dihydroxy-2-methyloxan-2-yl]methyl]pent-4-enoic acid
SMILESC=C(CCC(=O)O)C[C@@]1(C)O[C@@H](CC(C)(CC(=O)O)O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H42O8Si/c1-15(9-10-19(26)27)12-23(6)18(25)11-16(24)17(30-23)13-22(5,14-20(28)29)31-32(7,8)21(2,3)4/h16-18,24-25H,1,9-14H2,2-8H3,(H,26,27)(H,28,29)/t16-,17+,18+,22?,23-/m1/s1
InChIKeyCJDBQLQZCAVSFY-UHTMJCKESA-N
XLogP3.71
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.67
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoate
CID 135027414
(3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,11,13-pentamethyl-10,13-bis(trimethylsilyloxy)-1-oxacyclotetradec-11-en-2-one
CID 135027840
[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3-[(3R,4R)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-oxopropyl] acetate
CID 57641008
[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3-[(3R,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-oxopropyl] acetate
CID 57641031
methyl (2S)-2-hydroxy-2-[(2R,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 89021950
methyl (2S)-2-hydroxy-2-[(2S,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 89021951
[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3-[(3R,4R)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-oxopropyl] acetate
CID 89190762
[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3-[(3R,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-oxopropyl] acetate
CID 89190766
[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3-[(3R,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-oxopropyl] acetate
CID 90839568
[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3-[(3R,4R)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-oxopropyl] acetate
CID 91079223
2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-4-methylideneoxan-2-yl]propanoic acid
CID 174052934
tert-butyl 2-[(2S,4S,6S,8R,10S)-10-hydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10506355

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxy-3-carboxy-2-methylpropyl]-3,5-dihydroxy-2-methyloxan-2-yl]methyl]pent-4-enoic acid?
The IUPAC name of 4-[[(2R,3S,5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxy-3-carboxy-2-methylpropyl]-3,5-dihydroxy-2-methyloxan-2-yl]methyl]pent-4-enoic acid (CID 11134546) is 4-[[(2R,3S,5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxy-3-carboxy-2-methylpropyl]-3,5-dihydroxy-2-methyloxan-2-yl]methyl]pent-4-enoic acid.
What is the SMILES notation for 4-[[(2R,3S,5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxy-3-carboxy-2-methylpropyl]-3,5-dihydroxy-2-methyloxan-2-yl]methyl]pent-4-enoic acid?
The canonical SMILES for 4-[[(2R,3S,5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxy-3-carboxy-2-methylpropyl]-3,5-dihydroxy-2-methyloxan-2-yl]methyl]pent-4-enoic acid is C=C(CCC(=O)O)C[C@@]1(C)O[C@@H](CC(C)(CC(=O)O)O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@@H]1O.
What is the InChIKey of 4-[[(2R,3S,5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxy-3-carboxy-2-methylpropyl]-3,5-dihydroxy-2-methyloxan-2-yl]methyl]pent-4-enoic acid?
The InChIKey is CJDBQLQZCAVSFY-UHTMJCKESA-N. The full InChI is InChI=1S/C23H42O8Si/c1-15(9-10-19(26)27)12-23(6)18(25)11-16(24)17(30-23)13-22(5,14-20(28)29)31-32(7,8)21(2,3)4/h16-18,24-25H,1,9-14H2,2-8H3,(H,26,27)(H,28,29)/t16-,17+,18+,22?,23-/m1/s1.
What are the key properties of 4-[[(2R,3S,5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxy-3-carboxy-2-methylpropyl]-3,5-dihydroxy-2-methyloxan-2-yl]methyl]pent-4-enoic acid?
4-[[(2R,3S,5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxy-3-carboxy-2-methylpropyl]-3,5-dihydroxy-2-methyloxan-2-yl]methyl]pent-4-enoic acid has a molecular weight of 474.67 g/mol, XLogP of 3.71, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxy-3-carboxy-2-methylpropyl]-3,5-dihydroxy-2-methyloxan-2-yl]methyl]pent-4-enoic acid is sourced from PubChem (CID 11134546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).