2-[5-chloro-6-[(4-ethylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H29ClO6 — CID 78011519

IUPAC2-[5-chloro-6-[(4-ethylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)c3c(c2Cl)CCCO3)cc1
InChIInChI=1S/C24H29ClO6/c1-2-13-5-7-14(8-6-13)10-15-11-17(23-16(19(15)25)4-3-9-30-23)24-22(29)21(28)20(27)18(12-26)31-24/h5-8,11,18,20-22,24,26-29H,2-4,9-10,12H2,1H3
InChIKeyPFKDLBHFBULNCB-UHFFFAOYSA-N
MW448.94 g/mol
LogP2.33
Rot. Bonds5

About 2-[5-chloro-6-[(4-ethylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[5-chloro-6-[(4-ethylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 78011519) has the molecular formula C24H29ClO6 and a molecular weight of 448.94 g/mol. Its IUPAC name is 2-[5-chloro-6-[(4-ethylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[5-chloro-6-[(4-ethylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID78011519
Molecular FormulaC24H29ClO6
Molecular Weight448.94 g/mol
Exact Mass448.17
IUPAC Name2-[5-chloro-6-[(4-ethylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)c3c(c2Cl)CCCO3)cc1
InChIInChI=1S/C24H29ClO6/c1-2-13-5-7-14(8-6-13)10-15-11-17(23-16(19(15)25)4-3-9-30-23)24-22(29)21(28)20(27)18(12-26)31-24/h5-8,11,18,20-22,24,26-29H,2-4,9-10,12H2,1H3
InChIKeyPFKDLBHFBULNCB-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85473139
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85473015
2-[4-chloro-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002472
(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
CID 71076971
2-[7-chloro-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002423
2-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78089067
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-hydroxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076929
(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-(dimethylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71078292
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(2-hydroxyethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076864
2-[7-chloro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002969
2-[7-chloro-6-[(4-cyclobutylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002342

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-[(4-ethylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[5-chloro-6-[(4-ethylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 78011519) is 2-[5-chloro-6-[(4-ethylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[5-chloro-6-[(4-ethylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[5-chloro-6-[(4-ethylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)c3c(c2Cl)CCCO3)cc1.
What is the InChIKey of 2-[5-chloro-6-[(4-ethylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PFKDLBHFBULNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClO6/c1-2-13-5-7-14(8-6-13)10-15-11-17(23-16(19(15)25)4-3-9-30-23)24-22(29)21(28)20(27)18(12-26)31-24/h5-8,11,18,20-22,24,26-29H,2-4,9-10,12H2,1H3.
What are the key properties of 2-[5-chloro-6-[(4-ethylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[5-chloro-6-[(4-ethylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 448.94 g/mol, XLogP of 2.33, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-[(4-ethylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 78011519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).