2-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E,6S)-6-hydroxyhept-1-enyl]oxan-2-yl]acetic acid

C20H38O5Si — CID 25224268

IUPAC2-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E,6S)-6-hydroxyhept-1-enyl]oxan-2-yl]acetic acid
SMILESC[C@H](O)CCC/C=C/[C@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC(=O)O)O1
InChIInChI=1S/C20H38O5Si/c1-15(21)10-8-7-9-11-16-12-13-17(18(24-16)14-19(22)23)25-26(5,6)20(2,3)4/h9,11,15-18,21H,7-8,10,12-14H2,1-6H3,(H,22,23)/b11-9+/t15-,16-,17-,18-/m0/s1
InChIKeySSGCVTANVWAIGM-ORUAZALISA-N
MW386.61 g/mol
LogP4.51
Rot. Bonds9

About 2-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E,6S)-6-hydroxyhept-1-enyl]oxan-2-yl]acetic acid

2-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E,6S)-6-hydroxyhept-1-enyl]oxan-2-yl]acetic acid (PubChem CID 25224268) has the molecular formula C20H38O5Si and a molecular weight of 386.61 g/mol. Its IUPAC name is 2-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E,6S)-6-hydroxyhept-1-enyl]oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E,6S)-6-hydroxyhept-1-enyl]oxan-2-yl]acetic acid
PubChem CID25224268
Molecular FormulaC20H38O5Si
Molecular Weight386.61 g/mol
Exact Mass386.25
IUPAC Name2-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E,6S)-6-hydroxyhept-1-enyl]oxan-2-yl]acetic acid
SMILESC[C@H](O)CCC/C=C/[C@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC(=O)O)O1
InChIInChI=1S/C20H38O5Si/c1-15(21)10-8-7-9-11-16-12-13-17(18(24-16)14-19(22)23)25-26(5,6)20(2,3)4/h9,11,15-18,21H,7-8,10,12-14H2,1-6H3,(H,22,23)/b11-9+/t15-,16-,17-,18-/m0/s1
InChIKeySSGCVTANVWAIGM-ORUAZALISA-N
XLogP4.51
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.61
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E,6S)-6-hydroxyhept-1-enyl]oxan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E,6S)-6-hydroxyhept-1-enyl]oxan-2-yl]acetic acid (CID 25224268) is 2-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E,6S)-6-hydroxyhept-1-enyl]oxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E,6S)-6-hydroxyhept-1-enyl]oxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E,6S)-6-hydroxyhept-1-enyl]oxan-2-yl]acetic acid is C[C@H](O)CCC/C=C/[C@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC(=O)O)O1.
What is the InChIKey of 2-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E,6S)-6-hydroxyhept-1-enyl]oxan-2-yl]acetic acid?
The InChIKey is SSGCVTANVWAIGM-ORUAZALISA-N. The full InChI is InChI=1S/C20H38O5Si/c1-15(21)10-8-7-9-11-16-12-13-17(18(24-16)14-19(22)23)25-26(5,6)20(2,3)4/h9,11,15-18,21H,7-8,10,12-14H2,1-6H3,(H,22,23)/b11-9+/t15-,16-,17-,18-/m0/s1.
What are the key properties of 2-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E,6S)-6-hydroxyhept-1-enyl]oxan-2-yl]acetic acid?
2-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E,6S)-6-hydroxyhept-1-enyl]oxan-2-yl]acetic acid has a molecular weight of 386.61 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E,6S)-6-hydroxyhept-1-enyl]oxan-2-yl]acetic acid is sourced from PubChem (CID 25224268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).