(E)-4-[(4S,6R,7S,9E)-6,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoic acid

C32H52O6Si2 — CID 11433274

IUPAC(E)-4-[(4S,6R,7S,9E)-6,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoic acid
SMILESC[C@H]1C/C=C/Cc2cccc(O[Si](C)(C)C(C)(C)C)c2C(=O)O[C@@H](C/C=C/C(=O)O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H52O6Si2/c1-23-16-12-13-17-24-18-14-20-26(37-39(8,9)31(2,3)4)29(24)30(35)36-25(19-15-21-28(33)34)22-27(23)38-40(10,11)32(5,6)7/h12-15,18,20-21,23,25,27H,16-17,19,22H2,1-11H3,(H,33,34)/b13-12+,21-15+/t23-,25-,27+/m0/s1
InChIKeyJYIFPAWOHPQJTG-ROCJPGLESA-N
MW588.93 g/mol
LogP8.55
Rot. Bonds7

About (E)-4-[(4S,6R,7S,9E)-6,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoic acid

(E)-4-[(4S,6R,7S,9E)-6,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoic acid (PubChem CID 11433274) has the molecular formula C32H52O6Si2 and a molecular weight of 588.93 g/mol. Its IUPAC name is (E)-4-[(4S,6R,7S,9E)-6,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4S,6R,7S,9E)-6,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoic acid
PubChem CID11433274
Molecular FormulaC32H52O6Si2
Molecular Weight588.93 g/mol
Exact Mass588.33
IUPAC Name(E)-4-[(4S,6R,7S,9E)-6,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoic acid
SMILESC[C@H]1C/C=C/Cc2cccc(O[Si](C)(C)C(C)(C)C)c2C(=O)O[C@@H](C/C=C/C(=O)O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H52O6Si2/c1-23-16-12-13-17-24-18-14-20-26(37-39(8,9)31(2,3)4)29(24)30(35)36-25(19-15-21-28(33)34)22-27(23)38-40(10,11)32(5,6)7/h12-15,18,20-21,23,25,27H,16-17,19,22H2,1-11H3,(H,33,34)/b13-12+,21-15+/t23-,25-,27+/m0/s1
InChIKeyJYIFPAWOHPQJTG-ROCJPGLESA-N
XLogP8.55
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.93
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4S,6R,7S,9E)-6,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoic acid?
The IUPAC name of (E)-4-[(4S,6R,7S,9E)-6,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoic acid (CID 11433274) is (E)-4-[(4S,6R,7S,9E)-6,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(4S,6R,7S,9E)-6,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-[(4S,6R,7S,9E)-6,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoic acid is C[C@H]1C/C=C/Cc2cccc(O[Si](C)(C)C(C)(C)C)c2C(=O)O[C@@H](C/C=C/C(=O)O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E)-4-[(4S,6R,7S,9E)-6,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoic acid?
The InChIKey is JYIFPAWOHPQJTG-ROCJPGLESA-N. The full InChI is InChI=1S/C32H52O6Si2/c1-23-16-12-13-17-24-18-14-20-26(37-39(8,9)31(2,3)4)29(24)30(35)36-25(19-15-21-28(33)34)22-27(23)38-40(10,11)32(5,6)7/h12-15,18,20-21,23,25,27H,16-17,19,22H2,1-11H3,(H,33,34)/b13-12+,21-15+/t23-,25-,27+/m0/s1.
What are the key properties of (E)-4-[(4S,6R,7S,9E)-6,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoic acid?
(E)-4-[(4S,6R,7S,9E)-6,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoic acid has a molecular weight of 588.93 g/mol, XLogP of 8.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4S,6R,7S,9E)-6,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoic acid is sourced from PubChem (CID 11433274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).