(2S)-2-(difluoromethyl)-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-1-ol

C15H26F2O3 — CID 118019522

IUPAC(2S)-2-(difluoromethyl)-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-1-ol
SMILESCC[C@@](CO)(C(F)F)[C@H]1OC(C)(C)O[C@@]1(C)C=C(C)C
InChIInChI=1S/C15H26F2O3/c1-7-15(9-18,12(16)17)11-14(6,8-10(2)3)20-13(4,5)19-11/h8,11-12,18H,7,9H2,1-6H3/t11-,14-,15-/m0/s1
InChIKeyWBAQZYHEPZYFJV-CQDKDKBSSA-N
MW292.37 g/mol
LogP3.52
Rot. Bonds5

About (2S)-2-(difluoromethyl)-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-1-ol

(2S)-2-(difluoromethyl)-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-1-ol (PubChem CID 118019522) has the molecular formula C15H26F2O3 and a molecular weight of 292.37 g/mol. Its IUPAC name is (2S)-2-(difluoromethyl)-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-(difluoromethyl)-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-1-ol
PubChem CID118019522
Molecular FormulaC15H26F2O3
Molecular Weight292.37 g/mol
Exact Mass292.19
IUPAC Name(2S)-2-(difluoromethyl)-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-1-ol
SMILESCC[C@@](CO)(C(F)F)[C@H]1OC(C)(C)O[C@@]1(C)C=C(C)C
InChIInChI=1S/C15H26F2O3/c1-7-15(9-18,12(16)17)11-14(6,8-10(2)3)20-13(4,5)19-11/h8,11-12,18H,7,9H2,1-6H3/t11-,14-,15-/m0/s1
InChIKeyWBAQZYHEPZYFJV-CQDKDKBSSA-N
XLogP3.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.52
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 (2S)-2-(difluoromethyl)-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-1-ol?
The IUPAC name of (2S)-2-(difluoromethyl)-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-1-ol (CID 118019522) is (2S)-2-(difluoromethyl)-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-1-ol.
What is the SMILES notation for (2S)-2-(difluoromethyl)-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-1-ol?
The canonical SMILES for (2S)-2-(difluoromethyl)-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-1-ol is CC[C@@](CO)(C(F)F)[C@H]1OC(C)(C)O[C@@]1(C)C=C(C)C.
What is the InChIKey of (2S)-2-(difluoromethyl)-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-1-ol?
The InChIKey is WBAQZYHEPZYFJV-CQDKDKBSSA-N. The full InChI is InChI=1S/C15H26F2O3/c1-7-15(9-18,12(16)17)11-14(6,8-10(2)3)20-13(4,5)19-11/h8,11-12,18H,7,9H2,1-6H3/t11-,14-,15-/m0/s1.
What are the key properties of (2S)-2-(difluoromethyl)-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-1-ol?
(2S)-2-(difluoromethyl)-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-1-ol has a molecular weight of 292.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(difluoromethyl)-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-1-ol is sourced from PubChem (CID 118019522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).