(2R)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-fluoro-1-trityloxybut-3-en-2-ol

C30H31FO4 — CID 126481507

IUPAC(2R)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-fluoro-1-trityloxybut-3-en-2-ol
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1[C@](O)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=C)F
InChIInChI=1S/C30H31FO4/c1-5-26-27(35-28(3,4)34-26)29(32,22(2)31)21-33-30(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h5-20,26-27,32H,1-2,21H2,3-4H3/t26-,27-,29-/m0/s1
InChIKeyCBBVOIRLONBXQX-YCVJPRETSA-N
MW474.57 g/mol
LogP5.92
Rot. Bonds9

About (2R)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-fluoro-1-trityloxybut-3-en-2-ol

(2R)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-fluoro-1-trityloxybut-3-en-2-ol (PubChem CID 126481507) has the molecular formula C30H31FO4 and a molecular weight of 474.57 g/mol. Its IUPAC name is (2R)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-fluoro-1-trityloxybut-3-en-2-ol.

Molecular Properties

Compound Name(2R)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-fluoro-1-trityloxybut-3-en-2-ol
PubChem CID126481507
Molecular FormulaC30H31FO4
Molecular Weight474.57 g/mol
Exact Mass474.22
IUPAC Name(2R)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-fluoro-1-trityloxybut-3-en-2-ol
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1[C@](O)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=C)F
InChIInChI=1S/C30H31FO4/c1-5-26-27(35-28(3,4)34-26)29(32,22(2)31)21-33-30(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h5-20,26-27,32H,1-2,21H2,3-4H3/t26-,27-,29-/m0/s1
InChIKeyCBBVOIRLONBXQX-YCVJPRETSA-N
XLogP5.92
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-fluoro-1-trityloxybut-3-en-2-ol?
The IUPAC name of (2R)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-fluoro-1-trityloxybut-3-en-2-ol (CID 126481507) is (2R)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-fluoro-1-trityloxybut-3-en-2-ol.
What is the SMILES notation for (2R)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-fluoro-1-trityloxybut-3-en-2-ol?
The canonical SMILES for (2R)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-fluoro-1-trityloxybut-3-en-2-ol is C=C[C@@H]1OC(C)(C)O[C@@H]1[C@](O)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=C)F.
What is the InChIKey of (2R)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-fluoro-1-trityloxybut-3-en-2-ol?
The InChIKey is CBBVOIRLONBXQX-YCVJPRETSA-N. The full InChI is InChI=1S/C30H31FO4/c1-5-26-27(35-28(3,4)34-26)29(32,22(2)31)21-33-30(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h5-20,26-27,32H,1-2,21H2,3-4H3/t26-,27-,29-/m0/s1.
What are the key properties of (2R)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-fluoro-1-trityloxybut-3-en-2-ol?
(2R)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-fluoro-1-trityloxybut-3-en-2-ol has a molecular weight of 474.57 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-fluoro-1-trityloxybut-3-en-2-ol is sourced from PubChem (CID 126481507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).