methyl (E,2R,3R)-7-[dimethyl(propan-2-yl)silyl]oxy-2-hydroxy-3-methylhept-4-enoate

C14H28O4Si — CID 10356787

IUPACmethyl (E,2R,3R)-7-[dimethyl(propan-2-yl)silyl]oxy-2-hydroxy-3-methylhept-4-enoate
SMILESCOC(=O)[C@H](O)[C@H](C)/C=C/CCO[Si](C)(C)C(C)C
InChIInChI=1S/C14H28O4Si/c1-11(2)19(5,6)18-10-8-7-9-12(3)13(15)14(16)17-4/h7,9,11-13,15H,8,10H2,1-6H3/b9-7+/t12-,13-/m1/s1
InChIKeyPKJCALNILYZHOV-SKFMMRCFSA-N
MW288.46 g/mol
LogP2.73
Rot. Bonds8

About methyl (E,2R,3R)-7-[dimethyl(propan-2-yl)silyl]oxy-2-hydroxy-3-methylhept-4-enoate

methyl (E,2R,3R)-7-[dimethyl(propan-2-yl)silyl]oxy-2-hydroxy-3-methylhept-4-enoate (PubChem CID 10356787) has the molecular formula C14H28O4Si and a molecular weight of 288.46 g/mol. Its IUPAC name is methyl (E,2R,3R)-7-[dimethyl(propan-2-yl)silyl]oxy-2-hydroxy-3-methylhept-4-enoate.

Molecular Properties

Compound Namemethyl (E,2R,3R)-7-[dimethyl(propan-2-yl)silyl]oxy-2-hydroxy-3-methylhept-4-enoate
PubChem CID10356787
Molecular FormulaC14H28O4Si
Molecular Weight288.46 g/mol
Exact Mass288.18
IUPAC Namemethyl (E,2R,3R)-7-[dimethyl(propan-2-yl)silyl]oxy-2-hydroxy-3-methylhept-4-enoate
SMILESCOC(=O)[C@H](O)[C@H](C)/C=C/CCO[Si](C)(C)C(C)C
InChIInChI=1S/C14H28O4Si/c1-11(2)19(5,6)18-10-8-7-9-12(3)13(15)14(16)17-4/h7,9,11-13,15H,8,10H2,1-6H3/b9-7+/t12-,13-/m1/s1
InChIKeyPKJCALNILYZHOV-SKFMMRCFSA-N
XLogP2.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2R,3R)-7-[dimethyl(propan-2-yl)silyl]oxy-2-hydroxy-3-methylhept-4-enoate?
The IUPAC name of methyl (E,2R,3R)-7-[dimethyl(propan-2-yl)silyl]oxy-2-hydroxy-3-methylhept-4-enoate (CID 10356787) is methyl (E,2R,3R)-7-[dimethyl(propan-2-yl)silyl]oxy-2-hydroxy-3-methylhept-4-enoate.
What is the SMILES notation for methyl (E,2R,3R)-7-[dimethyl(propan-2-yl)silyl]oxy-2-hydroxy-3-methylhept-4-enoate?
The canonical SMILES for methyl (E,2R,3R)-7-[dimethyl(propan-2-yl)silyl]oxy-2-hydroxy-3-methylhept-4-enoate is COC(=O)[C@H](O)[C@H](C)/C=C/CCO[Si](C)(C)C(C)C.
What is the InChIKey of methyl (E,2R,3R)-7-[dimethyl(propan-2-yl)silyl]oxy-2-hydroxy-3-methylhept-4-enoate?
The InChIKey is PKJCALNILYZHOV-SKFMMRCFSA-N. The full InChI is InChI=1S/C14H28O4Si/c1-11(2)19(5,6)18-10-8-7-9-12(3)13(15)14(16)17-4/h7,9,11-13,15H,8,10H2,1-6H3/b9-7+/t12-,13-/m1/s1.
What are the key properties of methyl (E,2R,3R)-7-[dimethyl(propan-2-yl)silyl]oxy-2-hydroxy-3-methylhept-4-enoate?
methyl (E,2R,3R)-7-[dimethyl(propan-2-yl)silyl]oxy-2-hydroxy-3-methylhept-4-enoate has a molecular weight of 288.46 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R,3R)-7-[dimethyl(propan-2-yl)silyl]oxy-2-hydroxy-3-methylhept-4-enoate is sourced from PubChem (CID 10356787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).