methyl (E,4S)-4-hydroxy-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate

C11H18O6 — CID 101161320

IUPACmethyl (E,4S)-4-hydroxy-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESCOC(=O)/C=C/[C@H](O)[C@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C11H18O6/c1-11(2)16-8(6-12)10(17-11)7(13)4-5-9(14)15-3/h4-5,7-8,10,12-13H,6H2,1-3H3/b5-4+/t7-,8-,10+/m0/s1
InChIKeyUIMFGVZGDDCMEB-PXGKHDNCSA-N
MW246.26 g/mol
LogP-0.41
Rot. Bonds4

About methyl (E,4S)-4-hydroxy-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate

methyl (E,4S)-4-hydroxy-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate (PubChem CID 101161320) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl (E,4S)-4-hydroxy-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-hydroxy-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
PubChem CID101161320
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Namemethyl (E,4S)-4-hydroxy-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESCOC(=O)/C=C/[C@H](O)[C@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C11H18O6/c1-11(2)16-8(6-12)10(17-11)7(13)4-5-9(14)15-3/h4-5,7-8,10,12-13H,6H2,1-3H3/b5-4+/t7-,8-,10+/m0/s1
InChIKeyUIMFGVZGDDCMEB-PXGKHDNCSA-N
XLogP-0.41
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-4-hydroxy-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The IUPAC name of methyl (E,4S)-4-hydroxy-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate (CID 101161320) is methyl (E,4S)-4-hydroxy-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate.
What is the SMILES notation for methyl (E,4S)-4-hydroxy-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The canonical SMILES for methyl (E,4S)-4-hydroxy-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate is COC(=O)/C=C/[C@H](O)[C@H]1OC(C)(C)O[C@H]1CO.
What is the InChIKey of methyl (E,4S)-4-hydroxy-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The InChIKey is UIMFGVZGDDCMEB-PXGKHDNCSA-N. The full InChI is InChI=1S/C11H18O6/c1-11(2)16-8(6-12)10(17-11)7(13)4-5-9(14)15-3/h4-5,7-8,10,12-13H,6H2,1-3H3/b5-4+/t7-,8-,10+/m0/s1.
What are the key properties of methyl (E,4S)-4-hydroxy-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
methyl (E,4S)-4-hydroxy-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate has a molecular weight of 246.26 g/mol, XLogP of -0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4-hydroxy-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate is sourced from PubChem (CID 101161320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).