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

C12H19FO6 — CID 135002809

IUPAC[(4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonofluoridate
SMILESCC1(C)OC[C@@H]([C@H]2OC(C)(C)O[C@@H]2COC(=O)F)O1
InChIInChI=1S/C12H19FO6/c1-11(2)16-6-8(17-11)9-7(5-15-10(13)14)18-12(3,4)19-9/h7-9H,5-6H2,1-4H3/t7-,8+,9+/m1/s1
InChIKeyTYZPJLQQQXYMBV-VGMNWLOBSA-N
MW278.28 g/mol
LogP1.76
Rot. Bonds3

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

[(4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonofluoridate (PubChem CID 135002809) has the molecular formula C12H19FO6 and a molecular weight of 278.28 g/mol. Its IUPAC name is [(4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonofluoridate.

Molecular Properties

Compound Name[(4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonofluoridate
PubChem CID135002809
Molecular FormulaC12H19FO6
Molecular Weight278.28 g/mol
Exact Mass278.12
IUPAC Name[(4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonofluoridate
SMILESCC1(C)OC[C@@H]([C@H]2OC(C)(C)O[C@@H]2COC(=O)F)O1
InChIInChI=1S/C12H19FO6/c1-11(2)16-6-8(17-11)9-7(5-15-10(13)14)18-12(3,4)19-9/h7-9H,5-6H2,1-4H3/t7-,8+,9+/m1/s1
InChIKeyTYZPJLQQQXYMBV-VGMNWLOBSA-N
XLogP1.76
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonofluoridate?
The IUPAC name of [(4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonofluoridate (CID 135002809) is [(4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonofluoridate.
What is the SMILES notation for [(4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonofluoridate?
The canonical SMILES for [(4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonofluoridate is CC1(C)OC[C@@H]([C@H]2OC(C)(C)O[C@@H]2COC(=O)F)O1.
What is the InChIKey of [(4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonofluoridate?
The InChIKey is TYZPJLQQQXYMBV-VGMNWLOBSA-N. The full InChI is InChI=1S/C12H19FO6/c1-11(2)16-6-8(17-11)9-7(5-15-10(13)14)18-12(3,4)19-9/h7-9H,5-6H2,1-4H3/t7-,8+,9+/m1/s1.
What are the key properties of [(4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonofluoridate?
[(4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonofluoridate has a molecular weight of 278.28 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonofluoridate is sourced from PubChem (CID 135002809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).