7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formyl-5-oxocyclopentyl]heptanoic acid

C19H34O5Si — CID 18594733

IUPAC7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formyl-5-oxocyclopentyl]heptanoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)[C@@H](CCCCCCC(=O)O)[C@@H]1C=O
InChIInChI=1S/C19H34O5Si/c1-19(2,3)25(4,5)24-17-12-16(21)14(15(17)13-20)10-8-6-7-9-11-18(22)23/h13-15,17H,6-12H2,1-5H3,(H,22,23)/t14-,15-,17-/m0/s1
InChIKeyIMMKEUAAHWCPMZ-ZOBUZTSGSA-N
MW370.56 g/mol
LogP4.21
Rot. Bonds10

About 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formyl-5-oxocyclopentyl]heptanoic acid

7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formyl-5-oxocyclopentyl]heptanoic acid (PubChem CID 18594733) has the molecular formula C19H34O5Si and a molecular weight of 370.56 g/mol. Its IUPAC name is 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formyl-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formyl-5-oxocyclopentyl]heptanoic acid
PubChem CID18594733
Molecular FormulaC19H34O5Si
Molecular Weight370.56 g/mol
Exact Mass370.22
IUPAC Name7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formyl-5-oxocyclopentyl]heptanoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)[C@@H](CCCCCCC(=O)O)[C@@H]1C=O
InChIInChI=1S/C19H34O5Si/c1-19(2,3)25(4,5)24-17-12-16(21)14(15(17)13-20)10-8-6-7-9-11-18(22)23/h13-15,17H,6-12H2,1-5H3,(H,22,23)/t14-,15-,17-/m0/s1
InChIKeyIMMKEUAAHWCPMZ-ZOBUZTSGSA-N
XLogP4.21
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 18594734
(1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde
CID 11149544
methyl 7-[(1S,2S,3S)-2-formyl-5-oxo-3-(2-oxopropanoyloxy)cyclopentyl]heptanoate
CID 88825250
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 3246815
7-[5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopenten-1-yl]heptanoic acid
CID 20513648
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283058
7-[(1R,2R)-3-hydroxy-2-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 57309465
4-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enyl-3-trimethylsilylcarbonylcyclopentan-1-one
CID 139655439
7-[(2R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 91573643
7-[(1S,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 126968653
3-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-oxooctyl)cyclopentyl]propanal
CID 59075699
7-[(1R,2R,3R)-5-acetyloxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-3-hydroxycyclopentyl]heptanoic acid;7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 160986299

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formyl-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formyl-5-oxocyclopentyl]heptanoic acid (CID 18594733) is 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formyl-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formyl-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formyl-5-oxocyclopentyl]heptanoic acid is CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)[C@@H](CCCCCCC(=O)O)[C@@H]1C=O.
What is the InChIKey of 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formyl-5-oxocyclopentyl]heptanoic acid?
The InChIKey is IMMKEUAAHWCPMZ-ZOBUZTSGSA-N. The full InChI is InChI=1S/C19H34O5Si/c1-19(2,3)25(4,5)24-17-12-16(21)14(15(17)13-20)10-8-6-7-9-11-18(22)23/h13-15,17H,6-12H2,1-5H3,(H,22,23)/t14-,15-,17-/m0/s1.
What are the key properties of 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formyl-5-oxocyclopentyl]heptanoic acid?
7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formyl-5-oxocyclopentyl]heptanoic acid has a molecular weight of 370.56 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formyl-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 18594733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).