1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol

C9H16O4 — CID 155185118

IUPAC1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1C(O)CO
InChIInChI=1S/C9H16O4/c1-4-7-8(6(11)5-10)13-9(2,3)12-7/h4,6-8,10-11H,1,5H2,2-3H3/t6?,7-,8+/m0/s1
InChIKeyDFJFQMKMLZLSOG-ZHFSPANRSA-N
MW188.22 g/mol
LogP0.05
Rot. Bonds3

About 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol

1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol (PubChem CID 155185118) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
PubChem CID155185118
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1C(O)CO
InChIInChI=1S/C9H16O4/c1-4-7-8(6(11)5-10)13-9(2,3)12-7/h4,6-8,10-11H,1,5H2,2-3H3/t6?,7-,8+/m0/s1
InChIKeyDFJFQMKMLZLSOG-ZHFSPANRSA-N
XLogP0.05
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol (CID 155185118) is 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol is C=C[C@@H]1OC(C)(C)O[C@@H]1C(O)CO.
What is the InChIKey of 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
The InChIKey is DFJFQMKMLZLSOG-ZHFSPANRSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-7-8(6(11)5-10)13-9(2,3)12-7/h4,6-8,10-11H,1,5H2,2-3H3/t6?,7-,8+/m0/s1.
What are the key properties of 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol has a molecular weight of 188.22 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol is sourced from PubChem (CID 155185118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).