(2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol

C13H22F2O3 — CID 121430272

IUPAC(2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol
SMILESCC[C@](O)(C(F)F)[C@H]1OC(C)(C)O[C@H]1C=C(C)C
InChIInChI=1S/C13H22F2O3/c1-6-13(16,11(14)15)10-9(7-8(2)3)17-12(4,5)18-10/h7,9-11,16H,6H2,1-5H3/t9-,10-,13+/m0/s1
InChIKeyMKXIGAIHXDTQFQ-OUJBWJOFSA-N
MW264.31 g/mol
LogP2.88
Rot. Bonds4

About (2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol

(2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol (PubChem CID 121430272) has the molecular formula C13H22F2O3 and a molecular weight of 264.31 g/mol. Its IUPAC name is (2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol.

Molecular Properties

Compound Name(2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol
PubChem CID121430272
Molecular FormulaC13H22F2O3
Molecular Weight264.31 g/mol
Exact Mass264.15
IUPAC Name(2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol
SMILESCC[C@](O)(C(F)F)[C@H]1OC(C)(C)O[C@H]1C=C(C)C
InChIInChI=1S/C13H22F2O3/c1-6-13(16,11(14)15)10-9(7-8(2)3)17-12(4,5)18-10/h7,9-11,16H,6H2,1-5H3/t9-,10-,13+/m0/s1
InChIKeyMKXIGAIHXDTQFQ-OUJBWJOFSA-N
XLogP2.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol?
The IUPAC name of (2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol (CID 121430272) is (2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol.
What is the SMILES notation for (2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol?
The canonical SMILES for (2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol is CC[C@](O)(C(F)F)[C@H]1OC(C)(C)O[C@H]1C=C(C)C.
What is the InChIKey of (2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol?
The InChIKey is MKXIGAIHXDTQFQ-OUJBWJOFSA-N. The full InChI is InChI=1S/C13H22F2O3/c1-6-13(16,11(14)15)10-9(7-8(2)3)17-12(4,5)18-10/h7,9-11,16H,6H2,1-5H3/t9-,10-,13+/m0/s1.
What are the key properties of (2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol?
(2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol has a molecular weight of 264.31 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol is sourced from PubChem (CID 121430272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).