8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-5-enoic acid

C30H56O6Si — CID 57204684

IUPAC8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-5-enoic acid
SMILESCCCCCC(CCCC(CC=CCCC(C(=O)O)[C@H]1COC(C)(C)O1)C(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H56O6Si/c1-10-11-13-19-25(36-37(8,9)29(3,4)5)20-16-18-24(23(2)31)17-14-12-15-21-26(28(32)33)27-22-34-30(6,7)35-27/h12,14,24-27H,10-11,13,15-22H2,1-9H3,(H,32,33)/t24?,25?,26?,27-/m1/s1
InChIKeyGISQITDLAFXPSW-VZWKQKHMSA-N
MW540.86 g/mol
LogP7.91
Rot. Bonds18

About 8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-5-enoic acid

8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-5-enoic acid (PubChem CID 57204684) has the molecular formula C30H56O6Si and a molecular weight of 540.86 g/mol. Its IUPAC name is 8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-5-enoic acid.

Molecular Properties

Compound Name8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-5-enoic acid
PubChem CID57204684
Molecular FormulaC30H56O6Si
Molecular Weight540.86 g/mol
Exact Mass540.38
IUPAC Name8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-5-enoic acid
SMILESCCCCCC(CCCC(CC=CCCC(C(=O)O)[C@H]1COC(C)(C)O1)C(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H56O6Si/c1-10-11-13-19-25(36-37(8,9)29(3,4)5)20-16-18-24(23(2)31)17-14-12-15-21-26(28(32)33)27-22-34-30(6,7)35-27/h12,14,24-27H,10-11,13,15-22H2,1-9H3,(H,32,33)/t24?,25?,26?,27-/m1/s1
InChIKeyGISQITDLAFXPSW-VZWKQKHMSA-N
XLogP7.91
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.86
LogP ≤ 57.91
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 8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-5-enoic acid?
The IUPAC name of 8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-5-enoic acid (CID 57204684) is 8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-5-enoic acid.
What is the SMILES notation for 8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-5-enoic acid?
The canonical SMILES for 8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-5-enoic acid is CCCCCC(CCCC(CC=CCCC(C(=O)O)[C@H]1COC(C)(C)O1)C(C)=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-5-enoic acid?
The InChIKey is GISQITDLAFXPSW-VZWKQKHMSA-N. The full InChI is InChI=1S/C30H56O6Si/c1-10-11-13-19-25(36-37(8,9)29(3,4)5)20-16-18-24(23(2)31)17-14-12-15-21-26(28(32)33)27-22-34-30(6,7)35-27/h12,14,24-27H,10-11,13,15-22H2,1-9H3,(H,32,33)/t24?,25?,26?,27-/m1/s1.
What are the key properties of 8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-5-enoic acid?
8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-5-enoic acid has a molecular weight of 540.86 g/mol, XLogP of 7.91, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-5-enoic acid is sourced from PubChem (CID 57204684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).