(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

C24H28O8 — CID 11597448

IUPAC(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESOC[C@H]1OC2(OCc3ccc(Cc4ccc(O[C@@H]5CCOC5)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H28O8/c25-11-20-21(26)22(27)23(28)24(32-20)19-10-15(1-4-16(19)12-30-24)9-14-2-5-17(6-3-14)31-18-7-8-29-13-18/h1-6,10,18,20-23,25-28H,7-9,11-13H2/t18-,20-,21-,22+,23-,24?/m1/s1
InChIKeyKWKWRNCMULJIBA-MROGJXICSA-N
MW444.48 g/mol
LogP0.60
Rot. Bonds5

About (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 11597448) has the molecular formula C24H28O8 and a molecular weight of 444.48 g/mol. Its IUPAC name is (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.

Molecular Properties

Compound Name(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID11597448
Molecular FormulaC24H28O8
Molecular Weight444.48 g/mol
Exact Mass444.18
IUPAC Name(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESOC[C@H]1OC2(OCc3ccc(Cc4ccc(O[C@@H]5CCOC5)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H28O8/c25-11-20-21(26)22(27)23(28)24(32-20)19-10-15(1-4-16(19)12-30-24)9-14-2-5-17(6-3-14)31-18-7-8-29-13-18/h1-6,10,18,20-23,25-28H,7-9,11-13H2/t18-,20-,21-,22+,23-,24?/m1/s1
InChIKeyKWKWRNCMULJIBA-MROGJXICSA-N
XLogP0.60
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

5-benzyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 58555128
(3'R,4'S,5'S,6'R)-5-[(4-cyclopropylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 11516840
(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
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
CID 58452231
(2'R,3R,3'S,4'R)-6-chloro-2'-(hydroxymethyl)-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]spiro[1,2-dihydroindene-3,6'-oxane]-3',4'-diol
CID 71146786
(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'R)-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360468
(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'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 15089071
(1R,2S,3S,4R)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 163202753
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71085532
(2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91827936

Frequently Asked Questions

What is the IUPAC name of (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The IUPAC name of (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 11597448) is (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.
What is the SMILES notation for (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The canonical SMILES for (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is OC[C@H]1OC2(OCc3ccc(Cc4ccc(O[C@@H]5CCOC5)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is KWKWRNCMULJIBA-MROGJXICSA-N. The full InChI is InChI=1S/C24H28O8/c25-11-20-21(26)22(27)23(28)24(32-20)19-10-15(1-4-16(19)12-30-24)9-14-2-5-17(6-3-14)31-18-7-8-29-13-18/h1-6,10,18,20-23,25-28H,7-9,11-13H2/t18-,20-,21-,22+,23-,24?/m1/s1.
What are the key properties of (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 444.48 g/mol, XLogP of 0.60, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 11597448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).