3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoic acid

C19H34O4Si — CID 140798038

IUPAC3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoic acid
SMILESCC1=C(C(=O)CC(=O)O)C[C@H](C(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O4Si/c1-12(2)14-9-15(16(20)11-18(21)22)13(3)17(10-14)23-24(7,8)19(4,5)6/h12,14,17H,9-11H2,1-8H3,(H,21,22)/t14-,17-/m0/s1
InChIKeyMMPPKHIMTGRFTF-YOEHRIQHSA-N
MW354.56 g/mol
LogP4.80
Rot. Bonds6

About 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoic acid

3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoic acid (PubChem CID 140798038) has the molecular formula C19H34O4Si and a molecular weight of 354.56 g/mol. Its IUPAC name is 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoic acid
PubChem CID140798038
Molecular FormulaC19H34O4Si
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Name3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoic acid
SMILESCC1=C(C(=O)CC(=O)O)C[C@H](C(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O4Si/c1-12(2)14-9-15(16(20)11-18(21)22)13(3)17(10-14)23-24(7,8)19(4,5)6/h12,14,17H,9-11H2,1-8H3,(H,21,22)/t14-,17-/m0/s1
InChIKeyMMPPKHIMTGRFTF-YOEHRIQHSA-N
XLogP4.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoic acid (CID 140798038) is 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoic acid is CC1=C(C(=O)CC(=O)O)C[C@H](C(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoic acid?
The InChIKey is MMPPKHIMTGRFTF-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H34O4Si/c1-12(2)14-9-15(16(20)11-18(21)22)13(3)17(10-14)23-24(7,8)19(4,5)6/h12,14,17H,9-11H2,1-8H3,(H,21,22)/t14-,17-/m0/s1.
What are the key properties of 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoic acid?
3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoic acid has a molecular weight of 354.56 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 140798038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).