(2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyheptyl]-2,3-dihydropyran-6-one

C18H34O5Si — CID 11152561

IUPAC(2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyheptyl]-2,3-dihydropyran-6-one
SMILESCCCC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC=CC(=O)O1
InChIInChI=1S/C18H34O5Si/c1-7-8-10-13(19)16(21)17(14-11-9-12-15(20)22-14)23-24(5,6)18(2,3)4/h9,12-14,16-17,19,21H,7-8,10-11H2,1-6H3/t13-,14+,16+,17+/m0/s1
InChIKeyZOZVSXRZCZRHHN-XOSAIJSUSA-N
MW358.55 g/mol
LogP3.16
Rot. Bonds8

About (2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyheptyl]-2,3-dihydropyran-6-one

(2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyheptyl]-2,3-dihydropyran-6-one (PubChem CID 11152561) has the molecular formula C18H34O5Si and a molecular weight of 358.55 g/mol. Its IUPAC name is (2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyheptyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyheptyl]-2,3-dihydropyran-6-one
PubChem CID11152561
Molecular FormulaC18H34O5Si
Molecular Weight358.55 g/mol
Exact Mass358.22
IUPAC Name(2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyheptyl]-2,3-dihydropyran-6-one
SMILESCCCC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC=CC(=O)O1
InChIInChI=1S/C18H34O5Si/c1-7-8-10-13(19)16(21)17(14-11-9-12-15(20)22-14)23-24(5,6)18(2,3)4/h9,12-14,16-17,19,21H,7-8,10-11H2,1-6H3/t13-,14+,16+,17+/m0/s1
InChIKeyZOZVSXRZCZRHHN-XOSAIJSUSA-N
XLogP3.16
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyheptyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyheptyl]-2,3-dihydropyran-6-one (CID 11152561) is (2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyheptyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyheptyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyheptyl]-2,3-dihydropyran-6-one is CCCC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC=CC(=O)O1.
What is the InChIKey of (2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyheptyl]-2,3-dihydropyran-6-one?
The InChIKey is ZOZVSXRZCZRHHN-XOSAIJSUSA-N. The full InChI is InChI=1S/C18H34O5Si/c1-7-8-10-13(19)16(21)17(14-11-9-12-15(20)22-14)23-24(5,6)18(2,3)4/h9,12-14,16-17,19,21H,7-8,10-11H2,1-6H3/t13-,14+,16+,17+/m0/s1.
What are the key properties of (2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyheptyl]-2,3-dihydropyran-6-one?
(2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyheptyl]-2,3-dihydropyran-6-one has a molecular weight of 358.55 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyheptyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 11152561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).