methyl (4R)-4-[(2S,3R)-3-(hydroxymethyl)oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate

C11H18O6 — CID 134965242

IUPACmethyl (4R)-4-[(2S,3R)-3-(hydroxymethyl)oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate
SMILESC=C(C[C@@H](OCOC)[C@@H]1O[C@@H]1CO)C(=O)OC
InChIInChI=1S/C11H18O6/c1-7(11(13)15-3)4-8(16-6-14-2)10-9(5-12)17-10/h8-10,12H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1
InChIKeyVPKWVDCAHRHPHW-BBBLOLIVSA-N
MW246.26 g/mol
LogP-0.15
Rot. Bonds8

About methyl (4R)-4-[(2S,3R)-3-(hydroxymethyl)oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate

methyl (4R)-4-[(2S,3R)-3-(hydroxymethyl)oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate (PubChem CID 134965242) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl (4R)-4-[(2S,3R)-3-(hydroxymethyl)oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(2S,3R)-3-(hydroxymethyl)oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate
PubChem CID134965242
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Namemethyl (4R)-4-[(2S,3R)-3-(hydroxymethyl)oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate
SMILESC=C(C[C@@H](OCOC)[C@@H]1O[C@@H]1CO)C(=O)OC
InChIInChI=1S/C11H18O6/c1-7(11(13)15-3)4-8(16-6-14-2)10-9(5-12)17-10/h8-10,12H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1
InChIKeyVPKWVDCAHRHPHW-BBBLOLIVSA-N
XLogP-0.15
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

CID 57523004
CID 57523004
CID 23629120
CID 23629120
CID 23629121
CID 23629121
CID 45101603
CID 45101603
CID 57523005
CID 57523005
CID 102007445
CID 102007445
CID 102156385
CID 102156385
CID 102156386
CID 102156386
CID 102354526
CID 102354526
CID 134945841
CID 134945841
CID 134945877
CID 134945877
CID 134997099
CID 134997099

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(2S,3R)-3-(hydroxymethyl)oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate?
The IUPAC name of methyl (4R)-4-[(2S,3R)-3-(hydroxymethyl)oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate (CID 134965242) is methyl (4R)-4-[(2S,3R)-3-(hydroxymethyl)oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate.
What is the SMILES notation for methyl (4R)-4-[(2S,3R)-3-(hydroxymethyl)oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate?
The canonical SMILES for methyl (4R)-4-[(2S,3R)-3-(hydroxymethyl)oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate is C=C(C[C@@H](OCOC)[C@@H]1O[C@@H]1CO)C(=O)OC.
What is the InChIKey of methyl (4R)-4-[(2S,3R)-3-(hydroxymethyl)oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate?
The InChIKey is VPKWVDCAHRHPHW-BBBLOLIVSA-N. The full InChI is InChI=1S/C11H18O6/c1-7(11(13)15-3)4-8(16-6-14-2)10-9(5-12)17-10/h8-10,12H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1.
What are the key properties of methyl (4R)-4-[(2S,3R)-3-(hydroxymethyl)oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate?
methyl (4R)-4-[(2S,3R)-3-(hydroxymethyl)oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate has a molecular weight of 246.26 g/mol, XLogP of -0.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(2S,3R)-3-(hydroxymethyl)oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate is sourced from PubChem (CID 134965242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).