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

C15H18F2O3 — CID 134855113

IUPAC(1S)-1-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-en-1-ol
SMILESC=CC(F)(F)[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1c1ccccc1
InChIInChI=1S/C15H18F2O3/c1-4-15(16,17)13(18)12-11(19-14(2,3)20-12)10-8-6-5-7-9-10/h4-9,11-13,18H,1H2,2-3H3/t11-,12+,13+/m1/s1
InChIKeyACCNNBULRBRHID-AGIUHOORSA-N
MW284.30 g/mol
LogP3.06
Rot. Bonds4

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

(1S)-1-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-en-1-ol (PubChem CID 134855113) has the molecular formula C15H18F2O3 and a molecular weight of 284.30 g/mol. Its IUPAC name is (1S)-1-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-en-1-ol
PubChem CID134855113
Molecular FormulaC15H18F2O3
Molecular Weight284.30 g/mol
Exact Mass284.12
IUPAC Name(1S)-1-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-en-1-ol
SMILESC=CC(F)(F)[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1c1ccccc1
InChIInChI=1S/C15H18F2O3/c1-4-15(16,17)13(18)12-11(19-14(2,3)20-12)10-8-6-5-7-9-10/h4-9,11-13,18H,1H2,2-3H3/t11-,12+,13+/m1/s1
InChIKeyACCNNBULRBRHID-AGIUHOORSA-N
XLogP3.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dioxan-5-ol, 2-phenyl-
CID 74362
1,3-Dioxolane-4-methanol, 2-phenyl-
CID 15572
1,3-Dioxolane, 2-methyl-4-phenyl-
CID 118119
1,3-Dioxolane-4-methanol, 2-methyl-2-phenyl-
CID 20371
3-(Benzyloxy)-1,2-propanediol
CID 98072
2-Methyl-2-phenyl-1,3-dioxolane
CID 138006
Benzoin ethylene ketal
CID 243623
D-Ribitol, 1,4-anhydro-1-C-phenyl-, (1S)-
CID 5271317
3-(Benzyloxy)propane-1,2-diol
CID 6950841
Benzeneethanol, beta-methoxy-
CID 102910
Benzyl beta-D-ribofuranoside
CID 11149145
1,4-Dioxaspiro[4.5]decane, 2-phenyl-
CID 97830

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-en-1-ol?
The IUPAC name of (1S)-1-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-en-1-ol (CID 134855113) is (1S)-1-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-en-1-ol.
What is the SMILES notation for (1S)-1-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-en-1-ol?
The canonical SMILES for (1S)-1-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-en-1-ol is C=CC(F)(F)[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1c1ccccc1.
What is the InChIKey of (1S)-1-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-en-1-ol?
The InChIKey is ACCNNBULRBRHID-AGIUHOORSA-N. The full InChI is InChI=1S/C15H18F2O3/c1-4-15(16,17)13(18)12-11(19-14(2,3)20-12)10-8-6-5-7-9-10/h4-9,11-13,18H,1H2,2-3H3/t11-,12+,13+/m1/s1.
What are the key properties of (1S)-1-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-en-1-ol?
(1S)-1-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-en-1-ol has a molecular weight of 284.30 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-en-1-ol is sourced from PubChem (CID 134855113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).