(7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-2-enedioic acid

C15H28O7Si — CID 173187421

IUPAC(7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-2-enedioic acid
SMILESCC(C)(C)[Si](C)(C)OC(CC(O)=CC(=O)O)C[C@H](O)CC(=O)O
InChIInChI=1S/C15H28O7Si/c1-15(2,3)23(4,5)22-12(6-10(16)8-13(18)19)7-11(17)9-14(20)21/h8,11-12,16-17H,6-7,9H2,1-5H3,(H,18,19)(H,20,21)/t11-,12?/m0/s1
InChIKeyWLBHEJJQXMVFLB-PXYINDEMSA-N
MW348.47 g/mol
LogP2.52
Rot. Bonds9

About (7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-2-enedioic acid

(7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-2-enedioic acid (PubChem CID 173187421) has the molecular formula C15H28O7Si and a molecular weight of 348.47 g/mol. Its IUPAC name is (7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-2-enedioic acid.

Molecular Properties

Compound Name(7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-2-enedioic acid
PubChem CID173187421
Molecular FormulaC15H28O7Si
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name(7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-2-enedioic acid
SMILESCC(C)(C)[Si](C)(C)OC(CC(O)=CC(=O)O)C[C@H](O)CC(=O)O
InChIInChI=1S/C15H28O7Si/c1-15(2,3)23(4,5)22-12(6-10(16)8-13(18)19)7-11(17)9-14(20)21/h8,11-12,16-17H,6-7,9H2,1-5H3,(H,18,19)(H,20,21)/t11-,12?/m0/s1
InChIKeyWLBHEJJQXMVFLB-PXYINDEMSA-N
XLogP2.52
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-2-enedioic acid?
The IUPAC name of (7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-2-enedioic acid (CID 173187421) is (7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-2-enedioic acid.
What is the SMILES notation for (7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-2-enedioic acid?
The canonical SMILES for (7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-2-enedioic acid is CC(C)(C)[Si](C)(C)OC(CC(O)=CC(=O)O)C[C@H](O)CC(=O)O.
What is the InChIKey of (7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-2-enedioic acid?
The InChIKey is WLBHEJJQXMVFLB-PXYINDEMSA-N. The full InChI is InChI=1S/C15H28O7Si/c1-15(2,3)23(4,5)22-12(6-10(16)8-13(18)19)7-11(17)9-14(20)21/h8,11-12,16-17H,6-7,9H2,1-5H3,(H,18,19)(H,20,21)/t11-,12?/m0/s1.
What are the key properties of (7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-2-enedioic acid?
(7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-2-enedioic acid has a molecular weight of 348.47 g/mol, XLogP of 2.52, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-2-enedioic acid is sourced from PubChem (CID 173187421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).