(2S,4R,6R)-17-fluoro-4-(phenylmethoxymethyl)-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-one

C25H21FO3 — CID 58948742

IUPAC(2S,4R,6R)-17-fluoro-4-(phenylmethoxymethyl)-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-one
SMILESO=C1c2ccccc2[C@H]2C[C@H](COCc3ccccc3)O[C@@H]2c2cc(F)ccc21
InChIInChI=1S/C25H21FO3/c26-17-10-11-21-22(12-17)25-23(19-8-4-5-9-20(19)24(21)27)13-18(29-25)15-28-14-16-6-2-1-3-7-16/h1-12,18,23,25H,13-15H2/t18-,23-,25-/m1/s1
InChIKeyNDMKIVOETGXIJL-DVKBMCPXSA-N
MW388.44 g/mol
LogP5.20
Rot. Bonds4

About (2S,4R,6R)-17-fluoro-4-(phenylmethoxymethyl)-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-one

(2S,4R,6R)-17-fluoro-4-(phenylmethoxymethyl)-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-one (PubChem CID 58948742) has the molecular formula C25H21FO3 and a molecular weight of 388.44 g/mol. Its IUPAC name is (2S,4R,6R)-17-fluoro-4-(phenylmethoxymethyl)-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-one.

Molecular Properties

Compound Name(2S,4R,6R)-17-fluoro-4-(phenylmethoxymethyl)-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-one
PubChem CID58948742
Molecular FormulaC25H21FO3
Molecular Weight388.44 g/mol
Exact Mass388.15
IUPAC Name(2S,4R,6R)-17-fluoro-4-(phenylmethoxymethyl)-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-one
SMILESO=C1c2ccccc2[C@H]2C[C@H](COCc3ccccc3)O[C@@H]2c2cc(F)ccc21
InChIInChI=1S/C25H21FO3/c26-17-10-11-21-22(12-17)25-23(19-8-4-5-9-20(19)24(21)27)13-18(29-25)15-28-14-16-6-2-1-3-7-16/h1-12,18,23,25H,13-15H2/t18-,23-,25-/m1/s1
InChIKeyNDMKIVOETGXIJL-DVKBMCPXSA-N
XLogP5.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,4R,6R)-17-fluoro-4-(phenylmethoxymethyl)-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,6R)-17-fluoro-4-(phenylmethoxymethyl)-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-one?
The IUPAC name of (2S,4R,6R)-17-fluoro-4-(phenylmethoxymethyl)-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-one (CID 58948742) is (2S,4R,6R)-17-fluoro-4-(phenylmethoxymethyl)-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-one.
What is the SMILES notation for (2S,4R,6R)-17-fluoro-4-(phenylmethoxymethyl)-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-one?
The canonical SMILES for (2S,4R,6R)-17-fluoro-4-(phenylmethoxymethyl)-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-one is O=C1c2ccccc2[C@H]2C[C@H](COCc3ccccc3)O[C@@H]2c2cc(F)ccc21.
What is the InChIKey of (2S,4R,6R)-17-fluoro-4-(phenylmethoxymethyl)-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-one?
The InChIKey is NDMKIVOETGXIJL-DVKBMCPXSA-N. The full InChI is InChI=1S/C25H21FO3/c26-17-10-11-21-22(12-17)25-23(19-8-4-5-9-20(19)24(21)27)13-18(29-25)15-28-14-16-6-2-1-3-7-16/h1-12,18,23,25H,13-15H2/t18-,23-,25-/m1/s1.
What are the key properties of (2S,4R,6R)-17-fluoro-4-(phenylmethoxymethyl)-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-one?
(2S,4R,6R)-17-fluoro-4-(phenylmethoxymethyl)-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-one has a molecular weight of 388.44 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6R)-17-fluoro-4-(phenylmethoxymethyl)-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-one is sourced from PubChem (CID 58948742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).