(2S,3R,4R,5S,6R)-2-(6-(4-Ethylbenzyl)-7-chloro-2,3-dihydrobenzofuran-4-yl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol

C23H27ClO6 — CID 71076971

IUPAC(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC1=CC=C(C=C1)CC2=CC(=C3CCOC3=C2Cl)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChIInChI=1S/C23H27ClO6/c1-2-12-3-5-13(6-4-12)9-14-10-16(15-7-8-29-22(15)18(14)24)23-21(28)20(27)19(26)17(11-25)30-23/h3-6,10,17,19-21,23,25-28H,2,7-9,11H2,1H3/t17-,19-,20+,21-,23+/m1/s1
InChIKeyFTPYVQCNPFDMQI-SQKWCZRTSA-N
MW434.90 g/mol
LogP2.80
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-(6-(4-Ethylbenzyl)-7-chloro-2,3-dihydrobenzofuran-4-yl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol

(2S,3R,4R,5S,6R)-2-(6-(4-Ethylbenzyl)-7-chloro-2,3-dihydrobenzofuran-4-yl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol (PubChem CID 71076971) has the molecular formula C23H27ClO6 and a molecular weight of 434.90 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethylphenyl)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-(6-(4-Ethylbenzyl)-7-chloro-2,3-dihydrobenzofuran-4-yl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
PubChem CID71076971
Molecular FormulaC23H27ClO6
Molecular Weight434.90 g/mol
Exact Mass434.15
IUPAC Name(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC1=CC=C(C=C1)CC2=CC(=C3CCOC3=C2Cl)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChIInChI=1S/C23H27ClO6/c1-2-12-3-5-13(6-4-12)9-14-10-16(15-7-8-29-22(15)18(14)24)23-21(28)20(27)19(26)17(11-25)30-23/h3-6,10,17,19-21,23,25-28H,2,7-9,11H2,1H3/t17-,19-,20+,21-,23+/m1/s1
InChIKeyFTPYVQCNPFDMQI-SQKWCZRTSA-N
XLogP2.80
TPSA99.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity556

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-(6-(4-Ethylbenzyl)-7-chloro-2,3-dihydrobenzofuran-4-yl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol with MolForge

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Related Compounds

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CID 71076840
O-spiroketal glucoside
CID 45488072
(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
(2S,3R,4R,5S,6R)-2-(7-Chloro-6-(4-methoxybenzyl)-2,3-dihydro-1H-inden-4-yl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 71078265
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85472763
(2S,3R,4R,5S,6R)-2-(4-chloro-5-(4-ethoxybenzyl)-2-(2-methoxyethyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 46906469
(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 45488023
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(3-chloro-4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 45488026
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(2-chloro-4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 45488027
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethoxy-2-methylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 45488030
(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxy-2-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 45488049
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(2-ethoxy-4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 45488064

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-(6-(4-Ethylbenzyl)-7-chloro-2,3-dihydrobenzofuran-4-yl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-(6-(4-Ethylbenzyl)-7-chloro-2,3-dihydrobenzofuran-4-yl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol (CID 71076971) is (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethylphenyl)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-(6-(4-Ethylbenzyl)-7-chloro-2,3-dihydrobenzofuran-4-yl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-(6-(4-Ethylbenzyl)-7-chloro-2,3-dihydrobenzofuran-4-yl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol is CCC1=CC=C(C=C1)CC2=CC(=C3CCOC3=C2Cl)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-(6-(4-Ethylbenzyl)-7-chloro-2,3-dihydrobenzofuran-4-yl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol?
The InChIKey is FTPYVQCNPFDMQI-SQKWCZRTSA-N. The full InChI is InChI=1S/C23H27ClO6/c1-2-12-3-5-13(6-4-12)9-14-10-16(15-7-8-29-22(15)18(14)24)23-21(28)20(27)19(26)17(11-25)30-23/h3-6,10,17,19-21,23,25-28H,2,7-9,11H2,1H3/t17-,19-,20+,21-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-(6-(4-Ethylbenzyl)-7-chloro-2,3-dihydrobenzofuran-4-yl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-(6-(4-Ethylbenzyl)-7-chloro-2,3-dihydrobenzofuran-4-yl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol has a molecular weight of 434.90 g/mol, XLogP of 2.80, 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-(6-(4-Ethylbenzyl)-7-chloro-2,3-dihydrobenzofuran-4-yl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol is sourced from PubChem (CID 71076971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).