(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

C23H26O6 — CID 11516840

IUPAC(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
SMILESOC[C@H]1OC2(OCc3ccc(Cc4ccc(C5CC5)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H26O6/c24-11-19-20(25)21(26)22(27)23(29-19)18-10-14(3-6-17(18)12-28-23)9-13-1-4-15(5-2-13)16-7-8-16/h1-6,10,16,19-22,24-27H,7-9,11-12H2/t19-,20-,21+,22-,23?/m1/s1
InChIKeySCMNAERPQAGSBD-HZQGQDIUSA-N
MW398.46 g/mol
LogP1.31
Rot. Bonds4

About (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

(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 (PubChem CID 11516840) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11516840
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name(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
SMILESOC[C@H]1OC2(OCc3ccc(Cc4ccc(C5CC5)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H26O6/c24-11-19-20(25)21(26)22(27)23(29-19)18-10-14(3-6-17(18)12-28-23)9-13-1-4-15(5-2-13)16-7-8-16/h1-6,10,16,19-22,24-27H,7-9,11-12H2/t19-,20-,21+,22-,23?/m1/s1
InChIKeySCMNAERPQAGSBD-HZQGQDIUSA-N
XLogP1.31
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 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)-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'-(hydroxymethyl)-5-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 11597448
(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)-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 15089071
(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
(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-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,7S)-1-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-oxane]-3',4',5'-triol
CID 24831799
2-[(4-cyclopropylphenyl)methyl]-5-hydroxy-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 69261958
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OC[C@H]1OC2(OCc3ccc(Cc4ccc(C5CC5)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is SCMNAERPQAGSBD-HZQGQDIUSA-N. The full InChI is InChI=1S/C23H26O6/c24-11-19-20(25)21(26)22(27)23(29-19)18-10-14(3-6-17(18)12-28-23)9-13-1-4-15(5-2-13)16-7-8-16/h1-6,10,16,19-22,24-27H,7-9,11-12H2/t19-,20-,21+,22-,23?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 398.46 g/mol, XLogP of 1.31, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11516840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).