(6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-3',5'-dihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-one

C22H23ClO7 — CID 145042091

IUPAC(6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-3',5'-dihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-one
SMILESCCOc1ccc(Cc2cc3c(cc2Cl)COC32O[C@H](CO)C(O)C(=O)C2O)cc1
InChIInChI=1S/C22H23ClO7/c1-2-28-15-5-3-12(4-6-15)7-13-8-16-14(9-17(13)23)11-29-22(16)21(27)20(26)19(25)18(10-24)30-22/h3-6,8-9,18-19,21,24-25,27H,2,7,10-11H2,1H3/t18-,19?,21?,22?/m1/s1
InChIKeyAOJCMKBJSBLGLA-BUEPTOQNSA-N
MW434.87 g/mol
LogP1.69
Rot. Bonds5

About (6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-3',5'-dihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-one

(6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-3',5'-dihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-one (PubChem CID 145042091) has the molecular formula C22H23ClO7 and a molecular weight of 434.87 g/mol. Its IUPAC name is (6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-3',5'-dihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-one.

Molecular Properties

Compound Name(6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-3',5'-dihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-one
PubChem CID145042091
Molecular FormulaC22H23ClO7
Molecular Weight434.87 g/mol
Exact Mass434.11
IUPAC Name(6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-3',5'-dihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-one
SMILESCCOc1ccc(Cc2cc3c(cc2Cl)COC32O[C@H](CO)C(O)C(=O)C2O)cc1
InChIInChI=1S/C22H23ClO7/c1-2-28-15-5-3-12(4-6-15)7-13-8-16-14(9-17(13)23)11-29-22(16)21(27)20(26)19(25)18(10-24)30-22/h3-6,8-9,18-19,21,24-25,27H,2,7,10-11H2,1H3/t18-,19?,21?,22?/m1/s1
InChIKeyAOJCMKBJSBLGLA-BUEPTOQNSA-N
XLogP1.69
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(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
CID 59467879
(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)-5-[(4-ethoxyphenyl)methyl]-6-fluoro-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 143656070
(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
(2R,3S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-4-one
CID 145042152
(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 59278949
(3S,3'R,4'S,6'S)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4'-diol
CID 143656123
[4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate
CID 123737769
(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
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 126963547
(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

Frequently Asked Questions

What is the IUPAC name of (6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-3',5'-dihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-one?
The IUPAC name of (6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-3',5'-dihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-one (CID 145042091) is (6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-3',5'-dihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-one.
What is the SMILES notation for (6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-3',5'-dihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-one?
The canonical SMILES for (6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-3',5'-dihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-one is CCOc1ccc(Cc2cc3c(cc2Cl)COC32O[C@H](CO)C(O)C(=O)C2O)cc1.
What is the InChIKey of (6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-3',5'-dihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-one?
The InChIKey is AOJCMKBJSBLGLA-BUEPTOQNSA-N. The full InChI is InChI=1S/C22H23ClO7/c1-2-28-15-5-3-12(4-6-15)7-13-8-16-14(9-17(13)23)11-29-22(16)21(27)20(26)19(25)18(10-24)30-22/h3-6,8-9,18-19,21,24-25,27H,2,7,10-11H2,1H3/t18-,19?,21?,22?/m1/s1.
What are the key properties of (6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-3',5'-dihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-one?
(6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-3',5'-dihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-one has a molecular weight of 434.87 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-3',5'-dihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-one is sourced from PubChem (CID 145042091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).