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

C12H19FO5 — CID 134996063

IUPAC(2S)-2-[(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroacetaldehyde
SMILESCC1(C)OCC([C@H]2OC(C)(C)O[C@@H]2[C@H](F)C=O)O1
InChIInChI=1S/C12H19FO5/c1-11(2)15-6-8(16-11)10-9(7(13)5-14)17-12(3,4)18-10/h5,7-10H,6H2,1-4H3/t7-,8?,9-,10-/m1/s1
InChIKeyYGNVSGOKHQHCPJ-GHBZHPFISA-N
MW262.28 g/mol
LogP1.20
Rot. Bonds3

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

(2S)-2-[(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroacetaldehyde (PubChem CID 134996063) has the molecular formula C12H19FO5 and a molecular weight of 262.28 g/mol. Its IUPAC name is (2S)-2-[(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroacetaldehyde.

Molecular Properties

Compound Name(2S)-2-[(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroacetaldehyde
PubChem CID134996063
Molecular FormulaC12H19FO5
Molecular Weight262.28 g/mol
Exact Mass262.12
IUPAC Name(2S)-2-[(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroacetaldehyde
SMILESCC1(C)OCC([C@H]2OC(C)(C)O[C@@H]2[C@H](F)C=O)O1
InChIInChI=1S/C12H19FO5/c1-11(2)15-6-8(16-11)10-9(7(13)5-14)17-12(3,4)18-10/h5,7-10H,6H2,1-4H3/t7-,8?,9-,10-/m1/s1
InChIKeyYGNVSGOKHQHCPJ-GHBZHPFISA-N
XLogP1.20
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroacetaldehyde?
The IUPAC name of (2S)-2-[(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroacetaldehyde (CID 134996063) is (2S)-2-[(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroacetaldehyde.
What is the SMILES notation for (2S)-2-[(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroacetaldehyde?
The canonical SMILES for (2S)-2-[(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroacetaldehyde is CC1(C)OCC([C@H]2OC(C)(C)O[C@@H]2[C@H](F)C=O)O1.
What is the InChIKey of (2S)-2-[(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroacetaldehyde?
The InChIKey is YGNVSGOKHQHCPJ-GHBZHPFISA-N. The full InChI is InChI=1S/C12H19FO5/c1-11(2)15-6-8(16-11)10-9(7(13)5-14)17-12(3,4)18-10/h5,7-10H,6H2,1-4H3/t7-,8?,9-,10-/m1/s1.
What are the key properties of (2S)-2-[(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroacetaldehyde?
(2S)-2-[(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroacetaldehyde has a molecular weight of 262.28 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroacetaldehyde is sourced from PubChem (CID 134996063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).