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

C21H25FO4 — CID 51360091

IUPAC(5S,7S)-7-cyclohexyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
SMILESCC1(C)OC(=O)C2=C(C[C@@H](C3CCCCC3)O[C@H]2c2ccc(F)cc2)O1
InChIInChI=1S/C21H25FO4/c1-21(2)25-17-12-16(13-6-4-3-5-7-13)24-19(18(17)20(23)26-21)14-8-10-15(22)11-9-14/h8-11,13,16,19H,3-7,12H2,1-2H3/t16-,19-/m0/s1
InChIKeySHUZCSLLNLXETE-LPHOPBHVSA-N
MW360.43 g/mol
LogP4.80
Rot. Bonds2

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

(5S,7S)-7-cyclohexyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one (PubChem CID 51360091) has the molecular formula C21H25FO4 and a molecular weight of 360.43 g/mol. Its IUPAC name is (5S,7S)-7-cyclohexyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one.

Molecular Properties

Compound Name(5S,7S)-7-cyclohexyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
PubChem CID51360091
Molecular FormulaC21H25FO4
Molecular Weight360.43 g/mol
Exact Mass360.17
IUPAC Name(5S,7S)-7-cyclohexyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
SMILESCC1(C)OC(=O)C2=C(C[C@@H](C3CCCCC3)O[C@H]2c2ccc(F)cc2)O1
InChIInChI=1S/C21H25FO4/c1-21(2)25-17-12-16(13-6-4-3-5-7-13)24-19(18(17)20(23)26-21)14-8-10-15(22)11-9-14/h8-11,13,16,19H,3-7,12H2,1-2H3/t16-,19-/m0/s1
InChIKeySHUZCSLLNLXETE-LPHOPBHVSA-N
XLogP4.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-cyclohexyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The IUPAC name of (5S,7S)-7-cyclohexyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one (CID 51360091) is (5S,7S)-7-cyclohexyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one.
What is the SMILES notation for (5S,7S)-7-cyclohexyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The canonical SMILES for (5S,7S)-7-cyclohexyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one is CC1(C)OC(=O)C2=C(C[C@@H](C3CCCCC3)O[C@H]2c2ccc(F)cc2)O1.
What is the InChIKey of (5S,7S)-7-cyclohexyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The InChIKey is SHUZCSLLNLXETE-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H25FO4/c1-21(2)25-17-12-16(13-6-4-3-5-7-13)24-19(18(17)20(23)26-21)14-8-10-15(22)11-9-14/h8-11,13,16,19H,3-7,12H2,1-2H3/t16-,19-/m0/s1.
What are the key properties of (5S,7S)-7-cyclohexyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
(5S,7S)-7-cyclohexyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one has a molecular weight of 360.43 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-cyclohexyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one is sourced from PubChem (CID 51360091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).