[(4R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone

C15H18O4 — CID 134840498

IUPAC[(4R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
SMILESC=C[C@@H](O)[C@@H]1OC(C)(C)O[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C15H18O4/c1-4-11(16)13-14(19-15(2,3)18-13)12(17)10-8-6-5-7-9-10/h4-9,11,13-14,16H,1H2,2-3H3/t11-,13+,14+/m1/s1
InChIKeyGRXPUXJEPOCDFV-XBFCOCLRSA-N
MW262.30 g/mol
LogP1.94
Rot. Bonds4

About [(4R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone

[(4R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone (PubChem CID 134840498) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is [(4R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
PubChem CID134840498
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name[(4R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
SMILESC=C[C@@H](O)[C@@H]1OC(C)(C)O[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C15H18O4/c1-4-11(16)13-14(19-15(2,3)18-13)12(17)10-8-6-5-7-9-10/h4-9,11,13-14,16H,1H2,2-3H3/t11-,13+,14+/m1/s1
InChIKeyGRXPUXJEPOCDFV-XBFCOCLRSA-N
XLogP1.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
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 [(4R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone?
The IUPAC name of [(4R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone (CID 134840498) is [(4R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone.
What is the SMILES notation for [(4R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone?
The canonical SMILES for [(4R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone is C=C[C@@H](O)[C@@H]1OC(C)(C)O[C@H]1C(=O)c1ccccc1.
What is the InChIKey of [(4R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone?
The InChIKey is GRXPUXJEPOCDFV-XBFCOCLRSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-11(16)13-14(19-15(2,3)18-13)12(17)10-8-6-5-7-9-10/h4-9,11,13-14,16H,1H2,2-3H3/t11-,13+,14+/m1/s1.
What are the key properties of [(4R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone?
[(4R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone has a molecular weight of 262.30 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone is sourced from PubChem (CID 134840498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).