(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H29ClO6 — CID 71076953

IUPAC(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3)cc1
InChIInChI=1S/C24H29ClO6/c1-12(2)14-5-3-13(4-6-14)9-15-10-17(16-7-8-30-23(16)19(15)25)24-22(29)21(28)20(27)18(11-26)31-24/h3-6,10,12,18,20-22,24,26-29H,7-9,11H2,1-2H3/t18-,20-,21+,22-,24+/m1/s1
InChIKeyZVXJLRDBQFYLKE-YVTYUBGGSA-N
MW448.94 g/mol
LogP2.50
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71076953) has the molecular formula C24H29ClO6 and a molecular weight of 448.94 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71076953
Molecular FormulaC24H29ClO6
Molecular Weight448.94 g/mol
Exact Mass448.17
IUPAC Name(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3)cc1
InChIInChI=1S/C24H29ClO6/c1-12(2)14-5-3-13(4-6-14)9-15-10-17(16-7-8-30-23(16)19(15)25)24-22(29)21(28)20(27)18(11-26)31-24/h3-6,10,12,18,20-22,24,26-29H,7-9,11H2,1-2H3/t18-,20-,21+,22-,24+/m1/s1
InChIKeyZVXJLRDBQFYLKE-YVTYUBGGSA-N
XLogP2.50
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.94
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71076953) is (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZVXJLRDBQFYLKE-YVTYUBGGSA-N. The full InChI is InChI=1S/C24H29ClO6/c1-12(2)14-5-3-13(4-6-14)9-15-10-17(16-7-8-30-23(16)19(15)25)24-22(29)21(28)20(27)18(11-26)31-24/h3-6,10,12,18,20-22,24,26-29H,7-9,11H2,1-2H3/t18-,20-,21+,22-,24+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 448.94 g/mol, XLogP of 2.50, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71076953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).