(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

C29H31ClO7 — CID 126549104

About (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

(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 (PubChem CID 126549104) has the molecular formula C29H31ClO7 and a molecular weight of 527.01 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 126549104
• Molecular Formula: C29H31ClO7
• Molecular Weight: 527.01 g/mol
• Exact Mass: 526.18
• IUPAC Name: (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
• SMILES: CC1OC(COc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)c2ccccc21
• InChI: InChI=1S/C29H31ClO7/c1-16-21-4-2-3-5-22(21)25(36-16)15-35-20-9-6-17(7-10-20)12-19-13-18(8-11-23(19)30)29-28(34)27(33)26(32)24(14-31)37-29/h2-11,13,16,24-29,31-34H,12,14-15H2,1H3/t16?,24-,25?,26-,27+,28-,29+/m1/s1
• InChIKey: DKFSLOQWOKJWOJ-DSWICMENSA-N
• XLogP: 3.66
• TPSA: 108.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.01
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1OC(COc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)c2ccccc21.

What is the InChIKey of (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?

The InChIKey is DKFSLOQWOKJWOJ-DSWICMENSA-N. The full InChI is InChI=1S/C29H31ClO7/c1-16-21-4-2-3-5-22(21)25(36-16)15-35-20-9-6-17(7-10-20)12-19-13-18(8-11-23(19)30)29-28(34)27(33)26(32)24(14-31)37-29/h2-11,13,16,24-29,31-34H,12,14-15H2,1H3/t16?,24-,25?,26-,27+,28-,29+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 527.01 g/mol, XLogP of 3.66, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 126549104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).