[4-(trifluoromethyl)phenyl]-[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanone

C22H21F3O6 — CID 147602478

IUPAC[4-(trifluoromethyl)phenyl]-[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanone
SMILESCc1cc2c(cc1C(=O)c1ccc(C(F)(F)F)cc1)[C@]1(OC2)O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H21F3O6/c1-10-7-13-9-30-21(20(29)19(28)17(26)11(2)31-21)16(13)8-15(10)18(27)12-3-5-14(6-4-12)22(23,24)25/h3-8,11,17,19-20,26,28-29H,9H2,1-2H3/t11-,17-,19+,20-,21+/m1/s1
InChIKeyGAKMTUOEYFXVQV-QBNVJHRZSA-N
MW438.40 g/mol
LogP2.43
Rot. Bonds2

About [4-(trifluoromethyl)phenyl]-[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanone

[4-(trifluoromethyl)phenyl]-[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanone (PubChem CID 147602478) has the molecular formula C22H21F3O6 and a molecular weight of 438.40 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]-[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanone.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]-[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanone
PubChem CID147602478
Molecular FormulaC22H21F3O6
Molecular Weight438.40 g/mol
Exact Mass438.13
IUPAC Name[4-(trifluoromethyl)phenyl]-[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanone
SMILESCc1cc2c(cc1C(=O)c1ccc(C(F)(F)F)cc1)[C@]1(OC2)O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H21F3O6/c1-10-7-13-9-30-21(20(29)19(28)17(26)11(2)31-21)16(13)8-15(10)18(27)12-3-5-14(6-4-12)22(23,24)25/h3-8,11,17,19-20,26,28-29H,9H2,1-2H3/t11-,17-,19+,20-,21+/m1/s1
InChIKeyGAKMTUOEYFXVQV-QBNVJHRZSA-N
XLogP2.43
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [4-(trifluoromethyl)phenyl]-[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanone with MolForge

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Related Compounds

(3S,3'R,4'S,5'S,6'R)-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360468
(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 43337889
[3-methyl-5-[4-(trifluoromethyl)benzoyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone
CID 90132438
(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360589
(2,5-dimethylthiophen-3-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 43339470
(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 59279036
(2-fluoro-4-methylphenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 114970701
[3,5-bis[4-(trifluoromethyl)benzoyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone
CID 139681041
(3,4-dimethylphenyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102757027
[4-(trifluoromethyl)phenyl]-[4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylphenyl]methanone
CID 70138434
(2S,3R,4S,6R)-6-methoxy-2-methyl-3-[[4-(trifluoromethyl)phenyl]methoxy]oxan-4-ol
CID 11404406
(2-fluoro-4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 22314037

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]-[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanone?
The IUPAC name of [4-(trifluoromethyl)phenyl]-[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanone (CID 147602478) is [4-(trifluoromethyl)phenyl]-[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanone.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]-[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanone?
The canonical SMILES for [4-(trifluoromethyl)phenyl]-[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanone is Cc1cc2c(cc1C(=O)c1ccc(C(F)(F)F)cc1)[C@]1(OC2)O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [4-(trifluoromethyl)phenyl]-[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanone?
The InChIKey is GAKMTUOEYFXVQV-QBNVJHRZSA-N. The full InChI is InChI=1S/C22H21F3O6/c1-10-7-13-9-30-21(20(29)19(28)17(26)11(2)31-21)16(13)8-15(10)18(27)12-3-5-14(6-4-12)22(23,24)25/h3-8,11,17,19-20,26,28-29H,9H2,1-2H3/t11-,17-,19+,20-,21+/m1/s1.
What are the key properties of [4-(trifluoromethyl)phenyl]-[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanone?
[4-(trifluoromethyl)phenyl]-[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanone has a molecular weight of 438.40 g/mol, XLogP of 2.43, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]-[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methanone is sourced from PubChem (CID 147602478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).