(1S,7R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one

C22H24F3NO5 — CID 171556632

IUPAC(1S,7R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESC[C@H]1O[C@H](C2=CC3C(C2=O)[C@H]2CC[C@@H]3C2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H24F3NO5/c1-9-17(27)19(29)21(31-15-4-2-3-14(26-15)22(23,24)25)20(30-9)13-8-12-10-5-6-11(7-10)16(12)18(13)28/h2-4,8-12,16-17,19-21,27,29H,5-7H2,1H3/t9-,10-,11+,12?,16?,17+,19+,20-,21-/m1/s1
InChIKeyFUAWOMCGZSSFFS-KJHGKSTASA-N
MW439.43 g/mol
LogP2.53
Rot. Bonds3

About (1S,7R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one

(1S,7R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 171556632) has the molecular formula C22H24F3NO5 and a molecular weight of 439.43 g/mol. Its IUPAC name is (1S,7R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(1S,7R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID171556632
Molecular FormulaC22H24F3NO5
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Name(1S,7R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESC[C@H]1O[C@H](C2=CC3C(C2=O)[C@H]2CC[C@@H]3C2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H24F3NO5/c1-9-17(27)19(29)21(31-15-4-2-3-14(26-15)22(23,24)25)20(30-9)13-8-12-10-5-6-11(7-10)16(12)18(13)28/h2-4,8-12,16-17,19-21,27,29H,5-7H2,1H3/t9-,10-,11+,12?,16?,17+,19+,20-,21-/m1/s1
InChIKeyFUAWOMCGZSSFFS-KJHGKSTASA-N
XLogP2.53
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,7R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (1S,7R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one (CID 171556632) is (1S,7R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (1S,7R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (1S,7R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one is C[C@H]1O[C@H](C2=CC3C(C2=O)[C@H]2CC[C@@H]3C2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,7R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is FUAWOMCGZSSFFS-KJHGKSTASA-N. The full InChI is InChI=1S/C22H24F3NO5/c1-9-17(27)19(29)21(31-15-4-2-3-14(26-15)22(23,24)25)20(30-9)13-8-12-10-5-6-11(7-10)16(12)18(13)28/h2-4,8-12,16-17,19-21,27,29H,5-7H2,1H3/t9-,10-,11+,12?,16?,17+,19+,20-,21-/m1/s1.
What are the key properties of (1S,7R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one?
(1S,7R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 439.43 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 171556632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).