(E,6R)-6-[4-[[tert-butyl(dimethyl)silyl]oxymethoxy]-6-oxopyran-2-yl]hept-2-enoic acid

C19H30O6Si — CID 71497613

IUPAC(E,6R)-6-[4-[[tert-butyl(dimethyl)silyl]oxymethoxy]-6-oxopyran-2-yl]hept-2-enoic acid
SMILESC[C@H](CC/C=C/C(=O)O)c1cc(OCO[Si](C)(C)C(C)(C)C)cc(=O)o1
InChIInChI=1S/C19H30O6Si/c1-14(9-7-8-10-17(20)21)16-11-15(12-18(22)25-16)23-13-24-26(5,6)19(2,3)4/h8,10-12,14H,7,9,13H2,1-6H3,(H,20,21)/b10-8+/t14-/m1/s1
InChIKeyBBGHRUICZFHTPU-QSYFUGGGSA-N
MW382.53 g/mol
LogP4.52
Rot. Bonds9

About (E,6R)-6-[4-[[tert-butyl(dimethyl)silyl]oxymethoxy]-6-oxopyran-2-yl]hept-2-enoic acid

(E,6R)-6-[4-[[tert-butyl(dimethyl)silyl]oxymethoxy]-6-oxopyran-2-yl]hept-2-enoic acid (PubChem CID 71497613) has the molecular formula C19H30O6Si and a molecular weight of 382.53 g/mol. Its IUPAC name is (E,6R)-6-[4-[[tert-butyl(dimethyl)silyl]oxymethoxy]-6-oxopyran-2-yl]hept-2-enoic acid.

Molecular Properties

Compound Name(E,6R)-6-[4-[[tert-butyl(dimethyl)silyl]oxymethoxy]-6-oxopyran-2-yl]hept-2-enoic acid
PubChem CID71497613
Molecular FormulaC19H30O6Si
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name(E,6R)-6-[4-[[tert-butyl(dimethyl)silyl]oxymethoxy]-6-oxopyran-2-yl]hept-2-enoic acid
SMILESC[C@H](CC/C=C/C(=O)O)c1cc(OCO[Si](C)(C)C(C)(C)C)cc(=O)o1
InChIInChI=1S/C19H30O6Si/c1-14(9-7-8-10-17(20)21)16-11-15(12-18(22)25-16)23-13-24-26(5,6)19(2,3)4/h8,10-12,14H,7,9,13H2,1-6H3,(H,20,21)/b10-8+/t14-/m1/s1
InChIKeyBBGHRUICZFHTPU-QSYFUGGGSA-N
XLogP4.52
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,6R)-6-[4-[[tert-butyl(dimethyl)silyl]oxymethoxy]-6-oxopyran-2-yl]hept-2-enoic acid?
The IUPAC name of (E,6R)-6-[4-[[tert-butyl(dimethyl)silyl]oxymethoxy]-6-oxopyran-2-yl]hept-2-enoic acid (CID 71497613) is (E,6R)-6-[4-[[tert-butyl(dimethyl)silyl]oxymethoxy]-6-oxopyran-2-yl]hept-2-enoic acid.
What is the SMILES notation for (E,6R)-6-[4-[[tert-butyl(dimethyl)silyl]oxymethoxy]-6-oxopyran-2-yl]hept-2-enoic acid?
The canonical SMILES for (E,6R)-6-[4-[[tert-butyl(dimethyl)silyl]oxymethoxy]-6-oxopyran-2-yl]hept-2-enoic acid is C[C@H](CC/C=C/C(=O)O)c1cc(OCO[Si](C)(C)C(C)(C)C)cc(=O)o1.
What is the InChIKey of (E,6R)-6-[4-[[tert-butyl(dimethyl)silyl]oxymethoxy]-6-oxopyran-2-yl]hept-2-enoic acid?
The InChIKey is BBGHRUICZFHTPU-QSYFUGGGSA-N. The full InChI is InChI=1S/C19H30O6Si/c1-14(9-7-8-10-17(20)21)16-11-15(12-18(22)25-16)23-13-24-26(5,6)19(2,3)4/h8,10-12,14H,7,9,13H2,1-6H3,(H,20,21)/b10-8+/t14-/m1/s1.
What are the key properties of (E,6R)-6-[4-[[tert-butyl(dimethyl)silyl]oxymethoxy]-6-oxopyran-2-yl]hept-2-enoic acid?
(E,6R)-6-[4-[[tert-butyl(dimethyl)silyl]oxymethoxy]-6-oxopyran-2-yl]hept-2-enoic acid has a molecular weight of 382.53 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R)-6-[4-[[tert-butyl(dimethyl)silyl]oxymethoxy]-6-oxopyran-2-yl]hept-2-enoic acid is sourced from PubChem (CID 71497613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).