methyl (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate

C8H12O5 — CID 11074157

IUPACmethyl (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC)[C@H](O)COC(C)=O
InChIInChI=1S/C8H12O5/c1-5(8(11)12-3)7(10)4-13-6(2)9/h7,10H,1,4H2,2-3H3/t7-/m1/s1
InChIKeyLEQYHYVOWMYCNI-SSDOTTSWSA-N
MW188.18 g/mol
LogP-0.36
Rot. Bonds4

About methyl (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate

methyl (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate (PubChem CID 11074157) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is methyl (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate
PubChem CID11074157
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namemethyl (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC)[C@H](O)COC(C)=O
InChIInChI=1S/C8H12O5/c1-5(8(11)12-3)7(10)4-13-6(2)9/h7,10H,1,4H2,2-3H3/t7-/m1/s1
InChIKeyLEQYHYVOWMYCNI-SSDOTTSWSA-N
XLogP-0.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.36
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 (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate?
The IUPAC name of methyl (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate (CID 11074157) is methyl (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for methyl (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate?
The canonical SMILES for methyl (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate is C=C(C(=O)OC)[C@H](O)COC(C)=O.
What is the InChIKey of methyl (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate?
The InChIKey is LEQYHYVOWMYCNI-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H12O5/c1-5(8(11)12-3)7(10)4-13-6(2)9/h7,10H,1,4H2,2-3H3/t7-/m1/s1.
What are the key properties of methyl (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate?
methyl (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate has a molecular weight of 188.18 g/mol, XLogP of -0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 11074157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).