4-acetyloxy-2-[[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxypent-4-enyl]oxan-2-yl]methyl]benzoic acid

C26H40O7Si — CID 101116088

IUPAC4-acetyloxy-2-[[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxypent-4-enyl]oxan-2-yl]methyl]benzoic acid
SMILESC=CC[C@@H](O)C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](Cc2cc(OC(C)=O)ccc2C(=O)O)O1
InChIInChI=1S/C26H40O7Si/c1-8-9-19(28)14-22-16-23(33-34(6,7)26(3,4)5)15-21(32-22)13-18-12-20(31-17(2)27)10-11-24(18)25(29)30/h8,10-12,19,21-23,28H,1,9,13-16H2,2-7H3,(H,29,30)/t19-,21-,22-,23+/m1/s1
InChIKeyOGJYZLGWLXXAAC-ADHNFCLRSA-N
MW492.69 g/mol
LogP5.12
Rot. Bonds10

About 4-acetyloxy-2-[[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxypent-4-enyl]oxan-2-yl]methyl]benzoic acid

4-acetyloxy-2-[[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxypent-4-enyl]oxan-2-yl]methyl]benzoic acid (PubChem CID 101116088) has the molecular formula C26H40O7Si and a molecular weight of 492.69 g/mol. Its IUPAC name is 4-acetyloxy-2-[[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxypent-4-enyl]oxan-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-acetyloxy-2-[[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxypent-4-enyl]oxan-2-yl]methyl]benzoic acid
PubChem CID101116088
Molecular FormulaC26H40O7Si
Molecular Weight492.69 g/mol
Exact Mass492.25
IUPAC Name4-acetyloxy-2-[[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxypent-4-enyl]oxan-2-yl]methyl]benzoic acid
SMILESC=CC[C@@H](O)C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](Cc2cc(OC(C)=O)ccc2C(=O)O)O1
InChIInChI=1S/C26H40O7Si/c1-8-9-19(28)14-22-16-23(33-34(6,7)26(3,4)5)15-21(32-22)13-18-12-20(31-17(2)27)10-11-24(18)25(29)30/h8,10-12,19,21-23,28H,1,9,13-16H2,2-7H3,(H,29,30)/t19-,21-,22-,23+/m1/s1
InChIKeyOGJYZLGWLXXAAC-ADHNFCLRSA-N
XLogP5.12
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-2-[[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxypent-4-enyl]oxan-2-yl]methyl]benzoic acid?
The IUPAC name of 4-acetyloxy-2-[[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxypent-4-enyl]oxan-2-yl]methyl]benzoic acid (CID 101116088) is 4-acetyloxy-2-[[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxypent-4-enyl]oxan-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-acetyloxy-2-[[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxypent-4-enyl]oxan-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-acetyloxy-2-[[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxypent-4-enyl]oxan-2-yl]methyl]benzoic acid is C=CC[C@@H](O)C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](Cc2cc(OC(C)=O)ccc2C(=O)O)O1.
What is the InChIKey of 4-acetyloxy-2-[[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxypent-4-enyl]oxan-2-yl]methyl]benzoic acid?
The InChIKey is OGJYZLGWLXXAAC-ADHNFCLRSA-N. The full InChI is InChI=1S/C26H40O7Si/c1-8-9-19(28)14-22-16-23(33-34(6,7)26(3,4)5)15-21(32-22)13-18-12-20(31-17(2)27)10-11-24(18)25(29)30/h8,10-12,19,21-23,28H,1,9,13-16H2,2-7H3,(H,29,30)/t19-,21-,22-,23+/m1/s1.
What are the key properties of 4-acetyloxy-2-[[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxypent-4-enyl]oxan-2-yl]methyl]benzoic acid?
4-acetyloxy-2-[[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxypent-4-enyl]oxan-2-yl]methyl]benzoic acid has a molecular weight of 492.69 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-2-[[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxypent-4-enyl]oxan-2-yl]methyl]benzoic acid is sourced from PubChem (CID 101116088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).