[(1S,3'R,4'S,5'S,6'R)-5-chloro-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[3H-2-benzofuran-1,2'-oxane]-4-yl]-(4-ethylphenyl)methanone

C22H23ClO7 — CID 45488050

IUPAC[(1S,3'R,4'S,5'S,6'R)-5-chloro-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[3H-2-benzofuran-1,2'-oxane]-4-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)c2c(Cl)ccc3c2CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H23ClO7/c1-2-11-3-5-12(6-4-11)18(25)17-13-10-29-22(14(13)7-8-15(17)23)21(28)20(27)19(26)16(9-24)30-22/h3-8,16,19-21,24,26-28H,2,9-10H2,1H3/t16-,19-,20+,21-,22+/m1/s1
InChIKeyXJXAHMPHRVZWNO-OSKXVONFSA-N
MW434.87 g/mol
LogP1.29
Rot. Bonds4

About [(1S,3'R,4'S,5'S,6'R)-5-chloro-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[3H-2-benzofuran-1,2'-oxane]-4-yl]-(4-ethylphenyl)methanone

[(1S,3'R,4'S,5'S,6'R)-5-chloro-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[3H-2-benzofuran-1,2'-oxane]-4-yl]-(4-ethylphenyl)methanone (PubChem CID 45488050) has the molecular formula C22H23ClO7 and a molecular weight of 434.87 g/mol. Its IUPAC name is [(1S,3'R,4'S,5'S,6'R)-5-chloro-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[3H-2-benzofuran-1,2'-oxane]-4-yl]-(4-ethylphenyl)methanone.

Molecular Properties

Compound Name[(1S,3'R,4'S,5'S,6'R)-5-chloro-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[3H-2-benzofuran-1,2'-oxane]-4-yl]-(4-ethylphenyl)methanone
PubChem CID45488050
Molecular FormulaC22H23ClO7
Molecular Weight434.87 g/mol
Exact Mass434.11
IUPAC Name[(1S,3'R,4'S,5'S,6'R)-5-chloro-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[3H-2-benzofuran-1,2'-oxane]-4-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)c2c(Cl)ccc3c2CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H23ClO7/c1-2-11-3-5-12(6-4-11)18(25)17-13-10-29-22(14(13)7-8-15(17)23)21(28)20(27)19(26)16(9-24)30-22/h3-8,16,19-21,24,26-28H,2,9-10H2,1H3/t16-,19-,20+,21-,22+/m1/s1
InChIKeyXJXAHMPHRVZWNO-OSKXVONFSA-N
XLogP1.29
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(1S,3'R,4'S,5'S,6'R)-5-chloro-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[3H-2-benzofuran-1,2'-oxane]-4-yl]-(4-ethylphenyl)methanone with MolForge

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Related Compounds

(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
(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 15089071
(3S,3'R,4'S,5'S)-5-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 138749007
(3S,3'R,4'S,5'S)-6-chloro-5-[(4-fluoro-2-methylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 146912330
(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 11676456
(3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[2H-1-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 68792803
5-benzyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 58555128
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol;(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol;(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol;(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol;(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 160647876
[6-chloro-7-[(4-ethylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-2'-yl]methanol
CID 118457926
(3R,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[2-benzofuran-3,2'-oxane]-1-one
CID 169098183
(3'R,4R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methylspiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol
CID 129274451
(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 25025209

Frequently Asked Questions

What is the IUPAC name of [(1S,3'R,4'S,5'S,6'R)-5-chloro-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[3H-2-benzofuran-1,2'-oxane]-4-yl]-(4-ethylphenyl)methanone?
The IUPAC name of [(1S,3'R,4'S,5'S,6'R)-5-chloro-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[3H-2-benzofuran-1,2'-oxane]-4-yl]-(4-ethylphenyl)methanone (CID 45488050) is [(1S,3'R,4'S,5'S,6'R)-5-chloro-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[3H-2-benzofuran-1,2'-oxane]-4-yl]-(4-ethylphenyl)methanone.
What is the SMILES notation for [(1S,3'R,4'S,5'S,6'R)-5-chloro-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[3H-2-benzofuran-1,2'-oxane]-4-yl]-(4-ethylphenyl)methanone?
The canonical SMILES for [(1S,3'R,4'S,5'S,6'R)-5-chloro-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[3H-2-benzofuran-1,2'-oxane]-4-yl]-(4-ethylphenyl)methanone is CCc1ccc(C(=O)c2c(Cl)ccc3c2CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of [(1S,3'R,4'S,5'S,6'R)-5-chloro-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[3H-2-benzofuran-1,2'-oxane]-4-yl]-(4-ethylphenyl)methanone?
The InChIKey is XJXAHMPHRVZWNO-OSKXVONFSA-N. The full InChI is InChI=1S/C22H23ClO7/c1-2-11-3-5-12(6-4-11)18(25)17-13-10-29-22(14(13)7-8-15(17)23)21(28)20(27)19(26)16(9-24)30-22/h3-8,16,19-21,24,26-28H,2,9-10H2,1H3/t16-,19-,20+,21-,22+/m1/s1.
What are the key properties of [(1S,3'R,4'S,5'S,6'R)-5-chloro-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[3H-2-benzofuran-1,2'-oxane]-4-yl]-(4-ethylphenyl)methanone?
[(1S,3'R,4'S,5'S,6'R)-5-chloro-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[3H-2-benzofuran-1,2'-oxane]-4-yl]-(4-ethylphenyl)methanone has a molecular weight of 434.87 g/mol, XLogP of 1.29, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3'R,4'S,5'S,6'R)-5-chloro-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[3H-2-benzofuran-1,2'-oxane]-4-yl]-(4-ethylphenyl)methanone is sourced from PubChem (CID 45488050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).