(2R,3S,4R,6R)-6-[4-chloro-3-[[4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol

C28H29ClO6 — CID 126552895

IUPAC(2R,3S,4R,6R)-6-[4-chloro-3-[[4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC4Cc5ccccc5O4)cc3)c2)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H29ClO6/c29-23-10-7-19(26-14-24(31)28(32)27(15-30)35-26)12-20(23)11-17-5-8-21(9-6-17)33-16-22-13-18-3-1-2-4-25(18)34-22/h1-10,12,22,24,26-28,30-32H,11,13-16H2/t22?,24-,26-,27-,28+/m1/s1
InChIKeyWJLHWYVCMAHCIL-QJXKSEBGSA-N
MW496.99 g/mol
LogP3.86
Rot. Bonds7

About (2R,3S,4R,6R)-6-[4-chloro-3-[[4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol

(2R,3S,4R,6R)-6-[4-chloro-3-[[4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 126552895) has the molecular formula C28H29ClO6 and a molecular weight of 496.99 g/mol. Its IUPAC name is (2R,3S,4R,6R)-6-[4-chloro-3-[[4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,6R)-6-[4-chloro-3-[[4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID126552895
Molecular FormulaC28H29ClO6
Molecular Weight496.99 g/mol
Exact Mass496.17
IUPAC Name(2R,3S,4R,6R)-6-[4-chloro-3-[[4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC4Cc5ccccc5O4)cc3)c2)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H29ClO6/c29-23-10-7-19(26-14-24(31)28(32)27(15-30)35-26)12-20(23)11-17-5-8-21(9-6-17)33-16-22-13-18-3-1-2-4-25(18)34-22/h1-10,12,22,24,26-28,30-32H,11,13-16H2/t22?,24-,26-,27-,28+/m1/s1
InChIKeyWJLHWYVCMAHCIL-QJXKSEBGSA-N
XLogP3.86
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.99
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4R,6R)-6-[4-chloro-3-[[4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol with MolForge

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Related Compounds

(2S,3R,4S,6S)-2-[4-chloro-3-[[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 126607090
(3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 134485158
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(2S)-2-methyl-3H-1-benzofuran-2-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118461908
(3S)-6-[4-chloro-3-[(2-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 145183266
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126549104
(2R,3S,4R,6R)-6-[4-chloro-3-[[4-(3-methylimidazol-4-yl)oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;ethane
CID 143726250
(2S,3R,4R,5S,6R)-2-[3-[[4-[(4-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126549150
2-[3-[[4-(azetidin-3-ylmethoxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxan-4-ol
CID 131968298
4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile
CID 143526213
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6R)-6-[4-chloro-3-[[4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3S,4R,6R)-6-[4-chloro-3-[[4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol (CID 126552895) is (2R,3S,4R,6R)-6-[4-chloro-3-[[4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,6R)-6-[4-chloro-3-[[4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3S,4R,6R)-6-[4-chloro-3-[[4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol is OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC4Cc5ccccc5O4)cc3)c2)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,6R)-6-[4-chloro-3-[[4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is WJLHWYVCMAHCIL-QJXKSEBGSA-N. The full InChI is InChI=1S/C28H29ClO6/c29-23-10-7-19(26-14-24(31)28(32)27(15-30)35-26)12-20(23)11-17-5-8-21(9-6-17)33-16-22-13-18-3-1-2-4-25(18)34-22/h1-10,12,22,24,26-28,30-32H,11,13-16H2/t22?,24-,26-,27-,28+/m1/s1.
What are the key properties of (2R,3S,4R,6R)-6-[4-chloro-3-[[4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol?
(2R,3S,4R,6R)-6-[4-chloro-3-[[4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 496.99 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6R)-6-[4-chloro-3-[[4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 126552895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).