(3S,3'R,4'S,5'S,6'S)-6-chloro-7-[(4-ethylphenyl)methyl]-6'-(fluoromethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

C22H24ClFO5 — CID 45488013

IUPAC(3S,3'R,4'S,5'S,6'S)-6-chloro-7-[(4-ethylphenyl)methyl]-6'-(fluoromethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCc1ccc(Cc2c(Cl)ccc3c2CO[C@]32O[C@H](CF)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H24ClFO5/c1-2-12-3-5-13(6-4-12)9-14-15-11-28-22(16(15)7-8-17(14)23)21(27)20(26)19(25)18(10-24)29-22/h3-8,18-21,25-27H,2,9-11H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyXLBGHHHXSZPCEK-BDHVOXNPSA-N
MW422.88 g/mol
LogP2.63
Rot. Bonds4

About (3S,3'R,4'S,5'S,6'S)-6-chloro-7-[(4-ethylphenyl)methyl]-6'-(fluoromethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

(3S,3'R,4'S,5'S,6'S)-6-chloro-7-[(4-ethylphenyl)methyl]-6'-(fluoromethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 45488013) has the molecular formula C22H24ClFO5 and a molecular weight of 422.88 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'S)-6-chloro-7-[(4-ethylphenyl)methyl]-6'-(fluoromethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.

Molecular Properties

Compound Name(3S,3'R,4'S,5'S,6'S)-6-chloro-7-[(4-ethylphenyl)methyl]-6'-(fluoromethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID45488013
Molecular FormulaC22H24ClFO5
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name(3S,3'R,4'S,5'S,6'S)-6-chloro-7-[(4-ethylphenyl)methyl]-6'-(fluoromethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCc1ccc(Cc2c(Cl)ccc3c2CO[C@]32O[C@H](CF)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H24ClFO5/c1-2-12-3-5-13(6-4-12)9-14-15-11-28-22(16(15)7-8-17(14)23)21(27)20(26)19(25)18(10-24)29-22/h3-8,18-21,25-27H,2,9-11H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyXLBGHHHXSZPCEK-BDHVOXNPSA-N
XLogP2.63
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,3'R,4'S,5'S,6'S)-6-chloro-7-[(4-ethylphenyl)methyl]-6'-(fluoromethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,5'S,6'S)-6-chloro-7-[(4-ethylphenyl)methyl]-6'-(fluoromethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The IUPAC name of (3S,3'R,4'S,5'S,6'S)-6-chloro-7-[(4-ethylphenyl)methyl]-6'-(fluoromethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 45488013) is (3S,3'R,4'S,5'S,6'S)-6-chloro-7-[(4-ethylphenyl)methyl]-6'-(fluoromethyl)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'S)-6-chloro-7-[(4-ethylphenyl)methyl]-6'-(fluoromethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The canonical SMILES for (3S,3'R,4'S,5'S,6'S)-6-chloro-7-[(4-ethylphenyl)methyl]-6'-(fluoromethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is CCc1ccc(Cc2c(Cl)ccc3c2CO[C@]32O[C@H](CF)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (3S,3'R,4'S,5'S,6'S)-6-chloro-7-[(4-ethylphenyl)methyl]-6'-(fluoromethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is XLBGHHHXSZPCEK-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H24ClFO5/c1-2-12-3-5-13(6-4-12)9-14-15-11-28-22(16(15)7-8-17(14)23)21(27)20(26)19(25)18(10-24)29-22/h3-8,18-21,25-27H,2,9-11H2,1H3/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'S)-6-chloro-7-[(4-ethylphenyl)methyl]-6'-(fluoromethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'S)-6-chloro-7-[(4-ethylphenyl)methyl]-6'-(fluoromethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 422.88 g/mol, XLogP of 2.63, 4 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'S)-6-chloro-7-[(4-ethylphenyl)methyl]-6'-(fluoromethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 45488013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).