(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)butanoic acid

C16H28O6Si — CID 56642109

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)butanoic acid
SMILESCC1(C)OC(=O)C=C(C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C16H28O6Si/c1-15(2,3)23(6,7)22-12(9-13(17)18)8-11-10-14(19)21-16(4,5)20-11/h10,12H,8-9H2,1-7H3,(H,17,18)/t12-/m0/s1
InChIKeyKEMKSRSXNNJHIM-LBPRGKRZSA-N
MW344.48 g/mol
LogP3.43
Rot. Bonds6

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)butanoic acid

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)butanoic acid (PubChem CID 56642109) has the molecular formula C16H28O6Si and a molecular weight of 344.48 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)butanoic acid
PubChem CID56642109
Molecular FormulaC16H28O6Si
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)butanoic acid
SMILESCC1(C)OC(=O)C=C(C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C16H28O6Si/c1-15(2,3)23(6,7)22-12(9-13(17)18)8-11-10-14(19)21-16(4,5)20-11/h10,12H,8-9H2,1-7H3,(H,17,18)/t12-/m0/s1
InChIKeyKEMKSRSXNNJHIM-LBPRGKRZSA-N
XLogP3.43
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)butanoic acid with MolForge

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Related Compounds

(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)butanoic acid
CID 24776625
6-[(2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 134941017
tert-butyl (3S)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-hydroxybutanoate
CID 12038447
6-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhept-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 25033608
ethyl 2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate
CID 102406891
6-[4-[Tert-butyl(dimethyl)silyl]oxy-2-hydroxybutyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 177566584
2-[(2R,6R)-2-[(2E,7R)-7-[tert-butyl(dimethyl)silyl]oxynona-2,8-dien-2-yl]-6-methoxy-3-methyl-2,5-dihydropyran-6-yl]acetic acid
CID 177629627

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)butanoic acid?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)butanoic acid (CID 56642109) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)butanoic acid.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)butanoic acid?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)butanoic acid is CC1(C)OC(=O)C=C(C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)butanoic acid?
The InChIKey is KEMKSRSXNNJHIM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H28O6Si/c1-15(2,3)23(6,7)22-12(9-13(17)18)8-11-10-14(19)21-16(4,5)20-11/h10,12H,8-9H2,1-7H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)butanoic acid?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)butanoic acid has a molecular weight of 344.48 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)butanoic acid is sourced from PubChem (CID 56642109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).