(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3,3-dimethyl-1H-2-benzofuran-1-yl)methoxy]-3-fluorophenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C30H32ClFO7 — CID 118461816

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3,3-dimethyl-1H-2-benzofuran-1-yl)methoxy]-3-fluorophenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1(C)OC(COc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2F)c2ccccc21
InChIInChI=1S/C30H32ClFO7/c1-30(2)20-6-4-3-5-19(20)25(39-30)15-37-23-10-7-16(12-22(23)32)11-18-13-17(8-9-21(18)31)29-28(36)27(35)26(34)24(14-33)38-29/h3-10,12-13,24-29,33-36H,11,14-15H2,1-2H3/t24-,25?,26-,27+,28-,29+/m1/s1
InChIKeyNSAYPIFQGPHLPR-KGFFULNXSA-N
MW559.03 g/mol
LogP3.97
Rot. Bonds7

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3,3-dimethyl-1H-2-benzofuran-1-yl)methoxy]-3-fluorophenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3,3-dimethyl-1H-2-benzofuran-1-yl)methoxy]-3-fluorophenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 118461816) has the molecular formula C30H32ClFO7 and a molecular weight of 559.03 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3,3-dimethyl-1H-2-benzofuran-1-yl)methoxy]-3-fluorophenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3,3-dimethyl-1H-2-benzofuran-1-yl)methoxy]-3-fluorophenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID118461816
Molecular FormulaC30H32ClFO7
Molecular Weight559.03 g/mol
Exact Mass558.18
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3,3-dimethyl-1H-2-benzofuran-1-yl)methoxy]-3-fluorophenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1(C)OC(COc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2F)c2ccccc21
InChIInChI=1S/C30H32ClFO7/c1-30(2)20-6-4-3-5-19(20)25(39-30)15-37-23-10-7-16(12-22(23)32)11-18-13-17(8-9-21(18)31)29-28(36)27(35)26(34)24(14-33)38-29/h3-10,12-13,24-29,33-36H,11,14-15H2,1-2H3/t24-,25?,26-,27+,28-,29+/m1/s1
InChIKeyNSAYPIFQGPHLPR-KGFFULNXSA-N
XLogP3.97
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.03
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3,3-dimethyl-1H-2-benzofuran-1-yl)methoxy]-3-fluorophenyl]methyl]phenyl]-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-[4-chloro-3-[[4-[(3,3-dimethyl-1H-2-benzofuran-1-yl)methoxy]-3-fluorophenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3,3-dimethyl-1H-2-benzofuran-1-yl)methoxy]-3-fluorophenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 118461816) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3,3-dimethyl-1H-2-benzofuran-1-yl)methoxy]-3-fluorophenyl]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-[(3,3-dimethyl-1H-2-benzofuran-1-yl)methoxy]-3-fluorophenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3,3-dimethyl-1H-2-benzofuran-1-yl)methoxy]-3-fluorophenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1(C)OC(COc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2F)c2ccccc21.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3,3-dimethyl-1H-2-benzofuran-1-yl)methoxy]-3-fluorophenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NSAYPIFQGPHLPR-KGFFULNXSA-N. The full InChI is InChI=1S/C30H32ClFO7/c1-30(2)20-6-4-3-5-19(20)25(39-30)15-37-23-10-7-16(12-22(23)32)11-18-13-17(8-9-21(18)31)29-28(36)27(35)26(34)24(14-33)38-29/h3-10,12-13,24-29,33-36H,11,14-15H2,1-2H3/t24-,25?,26-,27+,28-,29+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3,3-dimethyl-1H-2-benzofuran-1-yl)methoxy]-3-fluorophenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3,3-dimethyl-1H-2-benzofuran-1-yl)methoxy]-3-fluorophenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 559.03 g/mol, XLogP of 3.97, 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-[(3,3-dimethyl-1H-2-benzofuran-1-yl)methoxy]-3-fluorophenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 118461816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).