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

C22H25FO3 — CID 134469356

IUPAC(2'R,3S)-6-fluoro-3'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,5'-cyclohexane]-1',2'-diol
SMILESCc1ccc(Cc2cc3c(cc2F)CO[C@]32CC(C)[C@@H](O)C(O)C2)cc1
InChIInChI=1S/C22H25FO3/c1-13-3-5-15(6-4-13)7-16-8-18-17(9-19(16)23)12-26-22(18)10-14(2)21(25)20(24)11-22/h3-6,8-9,14,20-21,24-25H,7,10-12H2,1-2H3/t14?,20?,21-,22+/m1/s1
InChIKeyFHQAGMRYTFVWRR-IVPPTASJSA-N
MW356.44 g/mol
LogP3.60
Rot. Bonds2

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

(2'R,3S)-6-fluoro-3'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,5'-cyclohexane]-1',2'-diol (PubChem CID 134469356) has the molecular formula C22H25FO3 and a molecular weight of 356.44 g/mol. Its IUPAC name is (2'R,3S)-6-fluoro-3'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,5'-cyclohexane]-1',2'-diol.

Molecular Properties

Compound Name(2'R,3S)-6-fluoro-3'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,5'-cyclohexane]-1',2'-diol
PubChem CID134469356
Molecular FormulaC22H25FO3
Molecular Weight356.44 g/mol
Exact Mass356.18
IUPAC Name(2'R,3S)-6-fluoro-3'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,5'-cyclohexane]-1',2'-diol
SMILESCc1ccc(Cc2cc3c(cc2F)CO[C@]32CC(C)[C@@H](O)C(O)C2)cc1
InChIInChI=1S/C22H25FO3/c1-13-3-5-15(6-4-13)7-16-8-18-17(9-19(16)23)12-26-22(18)10-14(2)21(25)20(24)11-22/h3-6,8-9,14,20-21,24-25H,7,10-12H2,1-2H3/t14?,20?,21-,22+/m1/s1
InChIKeyFHQAGMRYTFVWRR-IVPPTASJSA-N
XLogP3.60
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2'R,3S)-6-fluoro-3'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,5'-cyclohexane]-1',2'-diol?
The IUPAC name of (2'R,3S)-6-fluoro-3'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,5'-cyclohexane]-1',2'-diol (CID 134469356) is (2'R,3S)-6-fluoro-3'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,5'-cyclohexane]-1',2'-diol.
What is the SMILES notation for (2'R,3S)-6-fluoro-3'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,5'-cyclohexane]-1',2'-diol?
The canonical SMILES for (2'R,3S)-6-fluoro-3'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,5'-cyclohexane]-1',2'-diol is Cc1ccc(Cc2cc3c(cc2F)CO[C@]32CC(C)[C@@H](O)C(O)C2)cc1.
What is the InChIKey of (2'R,3S)-6-fluoro-3'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,5'-cyclohexane]-1',2'-diol?
The InChIKey is FHQAGMRYTFVWRR-IVPPTASJSA-N. The full InChI is InChI=1S/C22H25FO3/c1-13-3-5-15(6-4-13)7-16-8-18-17(9-19(16)23)12-26-22(18)10-14(2)21(25)20(24)11-22/h3-6,8-9,14,20-21,24-25H,7,10-12H2,1-2H3/t14?,20?,21-,22+/m1/s1.
What are the key properties of (2'R,3S)-6-fluoro-3'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,5'-cyclohexane]-1',2'-diol?
(2'R,3S)-6-fluoro-3'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,5'-cyclohexane]-1',2'-diol has a molecular weight of 356.44 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S)-6-fluoro-3'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,5'-cyclohexane]-1',2'-diol is sourced from PubChem (CID 134469356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).