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

C12H20O5 — CID 11615686

IUPACmethyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylpent-2-enoate
SMILESCOC(=O)/C=C/[C@H](C)[C@@H](O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C12H20O5/c1-8(5-6-10(13)15-4)11(14)9-7-16-12(2,3)17-9/h5-6,8-9,11,14H,7H2,1-4H3/b6-5+/t8-,9-,11+/m0/s1
InChIKeyWBKUFJCSGGTNMT-JQEUXIJVSA-N
MW244.29 g/mol
LogP0.86
Rot. Bonds4

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

methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylpent-2-enoate (PubChem CID 11615686) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylpent-2-enoate
PubChem CID11615686
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namemethyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylpent-2-enoate
SMILESCOC(=O)/C=C/[C@H](C)[C@@H](O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C12H20O5/c1-8(5-6-10(13)15-4)11(14)9-7-16-12(2,3)17-9/h5-6,8-9,11,14H,7H2,1-4H3/b6-5+/t8-,9-,11+/m0/s1
InChIKeyWBKUFJCSGGTNMT-JQEUXIJVSA-N
XLogP0.86
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylpent-2-enoate?
The IUPAC name of methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylpent-2-enoate (CID 11615686) is methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylpent-2-enoate.
What is the SMILES notation for methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylpent-2-enoate?
The canonical SMILES for methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylpent-2-enoate is COC(=O)/C=C/[C@H](C)[C@@H](O)[C@@H]1COC(C)(C)O1.
What is the InChIKey of methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylpent-2-enoate?
The InChIKey is WBKUFJCSGGTNMT-JQEUXIJVSA-N. The full InChI is InChI=1S/C12H20O5/c1-8(5-6-10(13)15-4)11(14)9-7-16-12(2,3)17-9/h5-6,8-9,11,14H,7H2,1-4H3/b6-5+/t8-,9-,11+/m0/s1.
What are the key properties of methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylpent-2-enoate?
methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylpent-2-enoate has a molecular weight of 244.29 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylpent-2-enoate is sourced from PubChem (CID 11615686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).