(1R)-1-[(4S,5S)-5-[(S)-hydroxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol

C15H20O4 — CID 71559956

IUPAC(1R)-1-[(4S,5S)-5-[(S)-hydroxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
SMILESC=C[C@@H](O)[C@@H]1OC(C)(C)O[C@H]1[C@@H](O)c1ccccc1
InChIInChI=1S/C15H20O4/c1-4-11(16)13-14(19-15(2,3)18-13)12(17)10-8-6-5-7-9-10/h4-9,11-14,16-17H,1H2,2-3H3/t11-,12+,13+,14+/m1/s1
InChIKeyWTKITSGLYAKULO-RFGFWPKPSA-N
MW264.32 g/mol
LogP1.79
Rot. Bonds4

About (1R)-1-[(4S,5S)-5-[(S)-hydroxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol

(1R)-1-[(4S,5S)-5-[(S)-hydroxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol (PubChem CID 71559956) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1R)-1-[(4S,5S)-5-[(S)-hydroxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(1R)-1-[(4S,5S)-5-[(S)-hydroxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
PubChem CID71559956
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1R)-1-[(4S,5S)-5-[(S)-hydroxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
SMILESC=C[C@@H](O)[C@@H]1OC(C)(C)O[C@H]1[C@@H](O)c1ccccc1
InChIInChI=1S/C15H20O4/c1-4-11(16)13-14(19-15(2,3)18-13)12(17)10-8-6-5-7-9-10/h4-9,11-14,16-17H,1H2,2-3H3/t11-,12+,13+,14+/m1/s1
InChIKeyWTKITSGLYAKULO-RFGFWPKPSA-N
XLogP1.79
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.79
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 (1R)-1-[(4S,5S)-5-[(S)-hydroxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The IUPAC name of (1R)-1-[(4S,5S)-5-[(S)-hydroxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol (CID 71559956) is (1R)-1-[(4S,5S)-5-[(S)-hydroxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol.
What is the SMILES notation for (1R)-1-[(4S,5S)-5-[(S)-hydroxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The canonical SMILES for (1R)-1-[(4S,5S)-5-[(S)-hydroxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol is C=C[C@@H](O)[C@@H]1OC(C)(C)O[C@H]1[C@@H](O)c1ccccc1.
What is the InChIKey of (1R)-1-[(4S,5S)-5-[(S)-hydroxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The InChIKey is WTKITSGLYAKULO-RFGFWPKPSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-11(16)13-14(19-15(2,3)18-13)12(17)10-8-6-5-7-9-10/h4-9,11-14,16-17H,1H2,2-3H3/t11-,12+,13+,14+/m1/s1.
What are the key properties of (1R)-1-[(4S,5S)-5-[(S)-hydroxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
(1R)-1-[(4S,5S)-5-[(S)-hydroxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol has a molecular weight of 264.32 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4S,5S)-5-[(S)-hydroxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol is sourced from PubChem (CID 71559956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).