(3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

C21H23FO5 — CID 134469353

IUPAC(3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCc1ccc(Cc2cc3c(cc2F)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H23FO5/c1-11-3-5-13(6-4-11)7-14-8-16-15(9-17(14)22)10-26-21(16)20(25)19(24)18(23)12(2)27-21/h3-6,8-9,12,18-20,23-25H,7,10H2,1-2H3/t12-,18-,19+,20-,21+/m1/s1
InChIKeyXOODCLIMVNCPGV-JLBFBPAZSA-N
MW374.41 g/mol
LogP1.91
Rot. Bonds2

About (3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

(3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 134469353) has the molecular formula C21H23FO5 and a molecular weight of 374.41 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.

Molecular Properties

Compound Name(3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID134469353
Molecular FormulaC21H23FO5
Molecular Weight374.41 g/mol
Exact Mass374.15
IUPAC Name(3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCc1ccc(Cc2cc3c(cc2F)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H23FO5/c1-11-3-5-13(6-4-11)7-14-8-16-15(9-17(14)22)10-26-21(16)20(25)19(24)18(23)12(2)27-21/h3-6,8-9,12,18-20,23-25H,7,10H2,1-2H3/t12-,18-,19+,20-,21+/m1/s1
InChIKeyXOODCLIMVNCPGV-JLBFBPAZSA-N
XLogP1.91
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol with MolForge

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Related Compounds

(3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(5-methylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 134469537
(3S,3'R,4'S,5'S,6'R)-6,6'-dimethyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360472
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 140930614
(3S,3'R,4'S,5'S,6'R)-6,6'-dimethyl-5-(naphthalen-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360410
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360408
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-ethyl-4-fluorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 134469501
(3S,3'R,4'S,5'S,6'R)-5-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 140930606
(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
(3R,3'S,4'R,5'R)-6-fluoro-2'-(hydroxymethyl)-5'-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-3',4'-diol
CID 143617407
(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-[(5-propylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360481
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(2-methoxyethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 134469622
[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

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The IUPAC name of (3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 134469353) is (3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.
What is the SMILES notation for (3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The canonical SMILES for (3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is Cc1ccc(Cc2cc3c(cc2F)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is XOODCLIMVNCPGV-JLBFBPAZSA-N. The full InChI is InChI=1S/C21H23FO5/c1-11-3-5-13(6-4-11)7-14-8-16-15(9-17(14)22)10-26-21(16)20(25)19(24)18(23)12(2)27-21/h3-6,8-9,12,18-20,23-25H,7,10H2,1-2H3/t12-,18-,19+,20-,21+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 374.41 g/mol, XLogP of 1.91, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 134469353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).