(5Z,9R,10E,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoic acid

C30H54O6Si — CID 67706704

IUPAC(5Z,9R,10E,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoic acid
SMILESCCCCC[C@@H](/C=C/[C@H](C(C/C=C\CCCC(=O)O)C(C)=O)[C@@H]1COC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H54O6Si/c1-10-11-14-17-24(36-37(8,9)29(3,4)5)20-21-26(27-22-34-30(6,7)35-27)25(23(2)31)18-15-12-13-16-19-28(32)33/h12,15,20-21,24-27H,10-11,13-14,16-19,22H2,1-9H3,(H,32,33)/b15-12-,21-20+/t24-,25?,26+,27-/m0/s1
InChIKeyPQNYYPXEYDRESA-QQRMFZCCSA-N
MW538.84 g/mol
LogP7.69
Rot. Bonds17

About (5Z,9R,10E,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoic acid

(5Z,9R,10E,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoic acid (PubChem CID 67706704) has the molecular formula C30H54O6Si and a molecular weight of 538.84 g/mol. Its IUPAC name is (5Z,9R,10E,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoic acid.

Molecular Properties

Compound Name(5Z,9R,10E,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoic acid
PubChem CID67706704
Molecular FormulaC30H54O6Si
Molecular Weight538.84 g/mol
Exact Mass538.37
IUPAC Name(5Z,9R,10E,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoic acid
SMILESCCCCC[C@@H](/C=C/[C@H](C(C/C=C\CCCC(=O)O)C(C)=O)[C@@H]1COC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H54O6Si/c1-10-11-14-17-24(36-37(8,9)29(3,4)5)20-21-26(27-22-34-30(6,7)35-27)25(23(2)31)18-15-12-13-16-19-28(32)33/h12,15,20-21,24-27H,10-11,13-14,16-19,22H2,1-9H3,(H,32,33)/b15-12-,21-20+/t24-,25?,26+,27-/m0/s1
InChIKeyPQNYYPXEYDRESA-QQRMFZCCSA-N
XLogP7.69
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.84
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (5Z,9R,10E,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoic acid?
The IUPAC name of (5Z,9R,10E,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoic acid (CID 67706704) is (5Z,9R,10E,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoic acid.
What is the SMILES notation for (5Z,9R,10E,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoic acid?
The canonical SMILES for (5Z,9R,10E,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoic acid is CCCCC[C@@H](/C=C/[C@H](C(C/C=C\CCCC(=O)O)C(C)=O)[C@@H]1COC(C)(C)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5Z,9R,10E,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoic acid?
The InChIKey is PQNYYPXEYDRESA-QQRMFZCCSA-N. The full InChI is InChI=1S/C30H54O6Si/c1-10-11-14-17-24(36-37(8,9)29(3,4)5)20-21-26(27-22-34-30(6,7)35-27)25(23(2)31)18-15-12-13-16-19-28(32)33/h12,15,20-21,24-27H,10-11,13-14,16-19,22H2,1-9H3,(H,32,33)/b15-12-,21-20+/t24-,25?,26+,27-/m0/s1.
What are the key properties of (5Z,9R,10E,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoic acid?
(5Z,9R,10E,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoic acid has a molecular weight of 538.84 g/mol, XLogP of 7.69, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,9R,10E,12S)-8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-5,10-dienoic acid is sourced from PubChem (CID 67706704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).