[(4aR,6S,7R,8S,8aR)-7-fluoro-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-phenylmethanone

C21H21FO6 — CID 18658036

IUPAC[(4aR,6S,7R,8S,8aR)-7-fluoro-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-phenylmethanone
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@](O)(C(=O)c2ccccc2)[C@H]1F
InChIInChI=1S/C21H21FO6/c1-25-20-16(22)21(24,17(23)13-8-4-2-5-9-13)18-15(27-20)12-26-19(28-18)14-10-6-3-7-11-14/h2-11,15-16,18-20,24H,12H2,1H3/t15-,16+,18-,19?,20+,21-/m1/s1
InChIKeyHXIOYVBSAGIKSP-WSXJJDEASA-N
MW388.39 g/mol
LogP2.42
Rot. Bonds4

About [(4aR,6S,7R,8S,8aR)-7-fluoro-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-phenylmethanone

[(4aR,6S,7R,8S,8aR)-7-fluoro-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-phenylmethanone (PubChem CID 18658036) has the molecular formula C21H21FO6 and a molecular weight of 388.39 g/mol. Its IUPAC name is [(4aR,6S,7R,8S,8aR)-7-fluoro-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4aR,6S,7R,8S,8aR)-7-fluoro-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-phenylmethanone
PubChem CID18658036
Molecular FormulaC21H21FO6
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC Name[(4aR,6S,7R,8S,8aR)-7-fluoro-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-phenylmethanone
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@](O)(C(=O)c2ccccc2)[C@H]1F
InChIInChI=1S/C21H21FO6/c1-25-20-16(22)21(24,17(23)13-8-4-2-5-9-13)18-15(27-20)12-26-19(28-18)14-10-6-3-7-11-14/h2-11,15-16,18-20,24H,12H2,1H3/t15-,16+,18-,19?,20+,21-/m1/s1
InChIKeyHXIOYVBSAGIKSP-WSXJJDEASA-N
XLogP2.42
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aR,6S,7R,8S,8aR)-7-fluoro-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8S,8aR)-7-fluoro-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-phenylmethanone?
The IUPAC name of [(4aR,6S,7R,8S,8aR)-7-fluoro-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-phenylmethanone (CID 18658036) is [(4aR,6S,7R,8S,8aR)-7-fluoro-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-phenylmethanone.
What is the SMILES notation for [(4aR,6S,7R,8S,8aR)-7-fluoro-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-phenylmethanone?
The canonical SMILES for [(4aR,6S,7R,8S,8aR)-7-fluoro-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-phenylmethanone is CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@](O)(C(=O)c2ccccc2)[C@H]1F.
What is the InChIKey of [(4aR,6S,7R,8S,8aR)-7-fluoro-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-phenylmethanone?
The InChIKey is HXIOYVBSAGIKSP-WSXJJDEASA-N. The full InChI is InChI=1S/C21H21FO6/c1-25-20-16(22)21(24,17(23)13-8-4-2-5-9-13)18-15(27-20)12-26-19(28-18)14-10-6-3-7-11-14/h2-11,15-16,18-20,24H,12H2,1H3/t15-,16+,18-,19?,20+,21-/m1/s1.
What are the key properties of [(4aR,6S,7R,8S,8aR)-7-fluoro-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-phenylmethanone?
[(4aR,6S,7R,8S,8aR)-7-fluoro-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-phenylmethanone has a molecular weight of 388.39 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7R,8S,8aR)-7-fluoro-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-phenylmethanone is sourced from PubChem (CID 18658036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).