methyl (3S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate

C10H18O5 — CID 10536783

IUPACmethyl (3S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate
SMILESCOC(=O)C[C@@H](O)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C10H18O5/c1-10(2)14-6-8(15-10)4-7(11)5-9(12)13-3/h7-8,11H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyDWQVEBNRJGOPAY-YUMQZZPRSA-N
MW218.25 g/mol
LogP0.45
Rot. Bonds4

About methyl (3S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate

methyl (3S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate (PubChem CID 10536783) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl (3S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate
PubChem CID10536783
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Namemethyl (3S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate
SMILESCOC(=O)C[C@@H](O)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C10H18O5/c1-10(2)14-6-8(15-10)4-7(11)5-9(12)13-3/h7-8,11H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyDWQVEBNRJGOPAY-YUMQZZPRSA-N
XLogP0.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate?
The IUPAC name of methyl (3S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate (CID 10536783) is methyl (3S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate.
What is the SMILES notation for methyl (3S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate?
The canonical SMILES for methyl (3S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate is COC(=O)C[C@@H](O)C[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (3S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate?
The InChIKey is DWQVEBNRJGOPAY-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H18O5/c1-10(2)14-6-8(15-10)4-7(11)5-9(12)13-3/h7-8,11H,4-6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of methyl (3S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate?
methyl (3S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate has a molecular weight of 218.25 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate is sourced from PubChem (CID 10536783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).