2-[(2R,3R,6S)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]acetic acid

C19H36O4Si — CID 11416998

IUPAC2-[(2R,3R,6S)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]acetic acid
SMILESC/C=C/C(C[C@@H]1CC[C@@H](C)[C@@H](CC(=O)O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O4Si/c1-8-9-16(23-24(6,7)19(3,4)5)12-15-11-10-14(2)17(22-15)13-18(20)21/h8-9,14-17H,10-13H2,1-7H3,(H,20,21)/b9-8+/t14-,15+,16?,17-/m1/s1
InChIKeyKUDGIVPLPYCXMX-BPSXEULYSA-N
MW356.58 g/mol
LogP5.00
Rot. Bonds7

About 2-[(2R,3R,6S)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]acetic acid

2-[(2R,3R,6S)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]acetic acid (PubChem CID 11416998) has the molecular formula C19H36O4Si and a molecular weight of 356.58 g/mol. Its IUPAC name is 2-[(2R,3R,6S)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,6S)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]acetic acid
PubChem CID11416998
Molecular FormulaC19H36O4Si
Molecular Weight356.58 g/mol
Exact Mass356.24
IUPAC Name2-[(2R,3R,6S)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]acetic acid
SMILESC/C=C/C(C[C@@H]1CC[C@@H](C)[C@@H](CC(=O)O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O4Si/c1-8-9-16(23-24(6,7)19(3,4)5)12-15-11-10-14(2)17(22-15)13-18(20)21/h8-9,14-17H,10-13H2,1-7H3,(H,20,21)/b9-8+/t14-,15+,16?,17-/m1/s1
InChIKeyKUDGIVPLPYCXMX-BPSXEULYSA-N
XLogP5.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.58
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Plakortide N
CID 10090339
Plakortide M
CID 11724719
2-[(3R,4S,6R)-4,6-diethyl-6-[(1E,4R,5E)-4-ethylocta-1,5-dienyl]dioxan-3-yl]acetic acid
CID 637443
2-[(3R,4S,6R)-4,6-diethyl-6-[(1E,5E)-4-ethylocta-1,5-dienyl]dioxan-3-yl]acetic acid
CID 10290943
2-[(3R,4R,6R)-4,6-diethyl-6-[(E)-4-ethyloct-1-enyl]dioxan-3-yl]acetic acid
CID 10065864
2-[(3R,4R,6R)-4,6-diethyl-6-[(1E,4R,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetic acid
CID 162872223
2-[(3S,4R,6S)-4,6-diethyl-6-[(1E,4R,5E)-4-ethylocta-1,5-dienyl]dioxan-3-yl]acetic acid
CID 162933679
ethyl (E,3R,4S,6S)-4,6-diethyl-3,6-dihydroxyundec-7-enoate
CID 162977155
1,2-Dioxane-3-acetic acid, 6-ethyl-6-[(1E,5E)-4-ethyl-1,5-octadienyl]-4-methyl-, (3R,4S,6R)-
CID 6477704
7Z-Plakortide H
CID 5472712
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-hydroxy-4-methylpent-3-enyl]-3,5-dimethyloxan-2-one
CID 11291256
[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 15222200

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,6S)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,6S)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]acetic acid (CID 11416998) is 2-[(2R,3R,6S)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,6S)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,6S)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]acetic acid is C/C=C/C(C[C@@H]1CC[C@@H](C)[C@@H](CC(=O)O)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(2R,3R,6S)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]acetic acid?
The InChIKey is KUDGIVPLPYCXMX-BPSXEULYSA-N. The full InChI is InChI=1S/C19H36O4Si/c1-8-9-16(23-24(6,7)19(3,4)5)12-15-11-10-14(2)17(22-15)13-18(20)21/h8-9,14-17H,10-13H2,1-7H3,(H,20,21)/b9-8+/t14-,15+,16?,17-/m1/s1.
What are the key properties of 2-[(2R,3R,6S)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]acetic acid?
2-[(2R,3R,6S)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]acetic acid has a molecular weight of 356.58 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,6S)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]acetic acid is sourced from PubChem (CID 11416998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).