(5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one

C24H25FO5 — CID 51360095

IUPAC(5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
SMILESCC1(C)OC(=O)C2=C(C[C@@H](CCOCc3ccccc3)O[C@H]2c2ccc(F)cc2)O1
InChIInChI=1S/C24H25FO5/c1-24(2)29-20-14-19(12-13-27-15-16-6-4-3-5-7-16)28-22(21(20)23(26)30-24)17-8-10-18(25)11-9-17/h3-11,19,22H,12-15H2,1-2H3/t19-,22+/m1/s1
InChIKeyLSYANEFHOKGHGL-KNQAVFIVSA-N
MW412.46 g/mol
LogP4.83
Rot. Bonds6

About (5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one

(5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one (PubChem CID 51360095) has the molecular formula C24H25FO5 and a molecular weight of 412.46 g/mol. Its IUPAC name is (5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one.

Molecular Properties

Compound Name(5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
PubChem CID51360095
Molecular FormulaC24H25FO5
Molecular Weight412.46 g/mol
Exact Mass412.17
IUPAC Name(5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
SMILESCC1(C)OC(=O)C2=C(C[C@@H](CCOCc3ccccc3)O[C@H]2c2ccc(F)cc2)O1
InChIInChI=1S/C24H25FO5/c1-24(2)29-20-14-19(12-13-27-15-16-6-4-3-5-7-16)28-22(21(20)23(26)30-24)17-8-10-18(25)11-9-17/h3-11,19,22H,12-15H2,1-2H3/t19-,22+/m1/s1
InChIKeyLSYANEFHOKGHGL-KNQAVFIVSA-N
XLogP4.83
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The IUPAC name of (5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one (CID 51360095) is (5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one.
What is the SMILES notation for (5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The canonical SMILES for (5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one is CC1(C)OC(=O)C2=C(C[C@@H](CCOCc3ccccc3)O[C@H]2c2ccc(F)cc2)O1.
What is the InChIKey of (5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The InChIKey is LSYANEFHOKGHGL-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H25FO5/c1-24(2)29-20-14-19(12-13-27-15-16-6-4-3-5-7-16)28-22(21(20)23(26)30-24)17-8-10-18(25)11-9-17/h3-11,19,22H,12-15H2,1-2H3/t19-,22+/m1/s1.
What are the key properties of (5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
(5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one has a molecular weight of 412.46 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one is sourced from PubChem (CID 51360095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).