methyl 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate

C10H16O5 — CID 11195276

IUPACmethyl 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C10H16O5/c1-6(9(12)13-4)8(11)7-5-14-10(2,3)15-7/h7-8,11H,1,5H2,2-4H3/t7-,8+/m1/s1
InChIKeyMDBWODYZTISSKP-SFYZADRCSA-N
MW216.23 g/mol
LogP0.23
Rot. Bonds3

About methyl 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate

methyl 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate (PubChem CID 11195276) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is methyl 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate
PubChem CID11195276
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namemethyl 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C10H16O5/c1-6(9(12)13-4)8(11)7-5-14-10(2,3)15-7/h7-8,11H,1,5H2,2-4H3/t7-,8+/m1/s1
InChIKeyMDBWODYZTISSKP-SFYZADRCSA-N
XLogP0.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.23
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 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate (CID 11195276) is methyl 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate is C=C(C(=O)OC)[C@H](O)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate?
The InChIKey is MDBWODYZTISSKP-SFYZADRCSA-N. The full InChI is InChI=1S/C10H16O5/c1-6(9(12)13-4)8(11)7-5-14-10(2,3)15-7/h7-8,11H,1,5H2,2-4H3/t7-,8+/m1/s1.
What are the key properties of methyl 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate?
methyl 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate has a molecular weight of 216.23 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 11195276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).