(Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

C32H60O5Si2 — CID 12017624

IUPAC(Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H60O5Si2/c1-12-13-16-19-25(36-38(8,9)31(2,3)4)22-23-27-26(20-17-14-15-18-21-30(34)35)28(33)24-29(27)37-39(10,11)32(5,6)7/h14,17,22-23,25-27,29H,12-13,15-16,18-21,24H2,1-11H3,(H,34,35)/b17-14-,23-22+/t25-,26+,27+,29+/m0/s1
InChIKeyBRBHMBZUHVGCEJ-QRWOBSJNSA-N
MW581.00 g/mol
LogP9.31
Rot. Bonds16

About (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 12017624) has the molecular formula C32H60O5Si2 and a molecular weight of 581.00 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID12017624
Molecular FormulaC32H60O5Si2
Molecular Weight581.00 g/mol
Exact Mass580.40
IUPAC Name(Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H60O5Si2/c1-12-13-16-19-25(36-38(8,9)31(2,3)4)22-23-27-26(20-17-14-15-18-21-30(34)35)28(33)24-29(27)37-39(10,11)32(5,6)7/h14,17,22-23,25-27,29H,12-13,15-16,18-21,24H2,1-11H3,(H,34,35)/b17-14-,23-22+/t25-,26+,27+,29+/m0/s1
InChIKeyBRBHMBZUHVGCEJ-QRWOBSJNSA-N
XLogP9.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.00
LogP ≤ 59.31
H-Bond Donors ≤ 51
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 (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 12017624) is (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is BRBHMBZUHVGCEJ-QRWOBSJNSA-N. The full InChI is InChI=1S/C32H60O5Si2/c1-12-13-16-19-25(36-38(8,9)31(2,3)4)22-23-27-26(20-17-14-15-18-21-30(34)35)28(33)24-29(27)37-39(10,11)32(5,6)7/h14,17,22-23,25-27,29H,12-13,15-16,18-21,24H2,1-11H3,(H,34,35)/b17-14-,23-22+/t25-,26+,27+,29+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 581.00 g/mol, XLogP of 9.31, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 12017624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).