methyl (4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate

C11H18O5 — CID 10513629

IUPACmethyl (4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate
SMILESC=C(C[C@@H](O)[C@H]1COC(C)(C)O1)C(=O)OC
InChIInChI=1S/C11H18O5/c1-7(10(13)14-4)5-8(12)9-6-15-11(2,3)16-9/h8-9,12H,1,5-6H2,2-4H3/t8-,9-/m1/s1
InChIKeyGFROHWLQDNIWFB-RKDXNWHRSA-N
MW230.26 g/mol
LogP0.62
Rot. Bonds4

About methyl (4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate

methyl (4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate (PubChem CID 10513629) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl (4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate
PubChem CID10513629
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namemethyl (4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate
SMILESC=C(C[C@@H](O)[C@H]1COC(C)(C)O1)C(=O)OC
InChIInChI=1S/C11H18O5/c1-7(10(13)14-4)5-8(12)9-6-15-11(2,3)16-9/h8-9,12H,1,5-6H2,2-4H3/t8-,9-/m1/s1
InChIKeyGFROHWLQDNIWFB-RKDXNWHRSA-N
XLogP0.62
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.62
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 (4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate?
The IUPAC name of methyl (4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate (CID 10513629) is methyl (4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for methyl (4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate?
The canonical SMILES for methyl (4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate is C=C(C[C@@H](O)[C@H]1COC(C)(C)O1)C(=O)OC.
What is the InChIKey of methyl (4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate?
The InChIKey is GFROHWLQDNIWFB-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H18O5/c1-7(10(13)14-4)5-8(12)9-6-15-11(2,3)16-9/h8-9,12H,1,5-6H2,2-4H3/t8-,9-/m1/s1.
What are the key properties of methyl (4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate?
methyl (4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate has a molecular weight of 230.26 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 10513629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).