(2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)hept-6-ene-2,3-diol

C15H32O5Si — CID 135019078

IUPAC(2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)hept-6-ene-2,3-diol
SMILESC=CC[C@H](OCOC)[C@H](O)[C@@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H32O5Si/c1-8-9-13(19-11-18-5)14(17)12(16)10-20-21(6,7)15(2,3)4/h8,12-14,16-17H,1,9-11H2,2-7H3/t12-,13-,14+/m0/s1
InChIKeyZRPRWGKWLBHKLR-MELADBBJSA-N
MW320.50 g/mol
LogP2.30
Rot. Bonds10

About (2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)hept-6-ene-2,3-diol

(2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)hept-6-ene-2,3-diol (PubChem CID 135019078) has the molecular formula C15H32O5Si and a molecular weight of 320.50 g/mol. Its IUPAC name is (2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)hept-6-ene-2,3-diol.

Molecular Properties

Compound Name(2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)hept-6-ene-2,3-diol
PubChem CID135019078
Molecular FormulaC15H32O5Si
Molecular Weight320.50 g/mol
Exact Mass320.20
IUPAC Name(2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)hept-6-ene-2,3-diol
SMILESC=CC[C@H](OCOC)[C@H](O)[C@@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H32O5Si/c1-8-9-13(19-11-18-5)14(17)12(16)10-20-21(6,7)15(2,3)4/h8,12-14,16-17H,1,9-11H2,2-7H3/t12-,13-,14+/m0/s1
InChIKeyZRPRWGKWLBHKLR-MELADBBJSA-N
XLogP2.30
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)hept-6-ene-2,3-diol?
The IUPAC name of (2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)hept-6-ene-2,3-diol (CID 135019078) is (2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)hept-6-ene-2,3-diol.
What is the SMILES notation for (2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)hept-6-ene-2,3-diol?
The canonical SMILES for (2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)hept-6-ene-2,3-diol is C=CC[C@H](OCOC)[C@H](O)[C@@H](O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)hept-6-ene-2,3-diol?
The InChIKey is ZRPRWGKWLBHKLR-MELADBBJSA-N. The full InChI is InChI=1S/C15H32O5Si/c1-8-9-13(19-11-18-5)14(17)12(16)10-20-21(6,7)15(2,3)4/h8,12-14,16-17H,1,9-11H2,2-7H3/t12-,13-,14+/m0/s1.
What are the key properties of (2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)hept-6-ene-2,3-diol?
(2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)hept-6-ene-2,3-diol has a molecular weight of 320.50 g/mol, XLogP of 2.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)hept-6-ene-2,3-diol is sourced from PubChem (CID 135019078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).