(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

C28H29ClO6 — CID 126607090

IUPAC(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
SMILESOC[C@@H]1C[C@H](O)[C@@H](O)[C@H](c2ccc(Cl)c(Cc3ccc(OC[C@@H]4Cc5ccccc5O4)cc3)c2)O1
InChIInChI=1S/C28H29ClO6/c29-24-10-7-19(28-27(32)25(31)14-22(15-30)35-28)12-20(24)11-17-5-8-21(9-6-17)33-16-23-13-18-3-1-2-4-26(18)34-23/h1-10,12,22-23,25,27-28,30-32H,11,13-16H2/t22-,23-,25-,27+,28-/m0/s1
InChIKeyNXBQPLBSDXZHPC-MHSKHUKVSA-N
MW496.99 g/mol
LogP3.86
Rot. Bonds7

About (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

(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 (PubChem CID 126607090) has the molecular formula C28H29ClO6 and a molecular weight of 496.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126607090
Molecular FormulaC28H29ClO6
Molecular Weight496.99 g/mol
Exact Mass496.17
IUPAC Name(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
SMILESOC[C@@H]1C[C@H](O)[C@@H](O)[C@H](c2ccc(Cl)c(Cc3ccc(OC[C@@H]4Cc5ccccc5O4)cc3)c2)O1
InChIInChI=1S/C28H29ClO6/c29-24-10-7-19(28-27(32)25(31)14-22(15-30)35-28)12-20(24)11-17-5-8-21(9-6-17)33-16-23-13-18-3-1-2-4-26(18)34-23/h1-10,12,22-23,25,27-28,30-32H,11,13-16H2/t22-,23-,25-,27+,28-/m0/s1
InChIKeyNXBQPLBSDXZHPC-MHSKHUKVSA-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 (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 with MolForge

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Related Compounds

(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
(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
(3R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4-diol
CID 144637146
2-[3-[[4-(azetidin-3-ylmethoxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxan-4-ol
CID 131968298
2-[4-chloro-3-[(1-methylindol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123369809
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
(2S,3R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-4,6-bis(hydroxymethyl)oxan-3-ol
CID 163761528
(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
(2S,5S)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144780112
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclohexyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56683501
2-[4-chloro-3-[[4-[(5-fluoro-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 126607159

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OC[C@@H]1C[C@H](O)[C@@H](O)[C@H](c2ccc(Cl)c(Cc3ccc(OC[C@@H]4Cc5ccccc5O4)cc3)c2)O1.
What is the InChIKey of (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?
The InChIKey is NXBQPLBSDXZHPC-MHSKHUKVSA-N. The full InChI is InChI=1S/C28H29ClO6/c29-24-10-7-19(28-27(32)25(31)14-22(15-30)35-28)12-20(24)11-17-5-8-21(9-6-17)33-16-23-13-18-3-1-2-4-26(18)34-23/h1-10,12,22-23,25,27-28,30-32H,11,13-16H2/t22-,23-,25-,27+,28-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 126607090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).