2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H25ClO7 — CID 78002433

IUPAC2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2OCO3)C(O)C(O)C1O
InChIInChI=1S/C23H25ClO7/c24-17-14(7-11-1-3-12(4-2-11)13-5-6-13)8-15(22-23(17)30-10-29-22)21-20(28)19(27)18(26)16(9-25)31-21/h1-4,8,13,16,18-21,25-28H,5-7,9-10H2
InChIKeyIXVUHLXOXLTFKZ-UHFFFAOYSA-N
MW448.90 g/mol
LogP2.05
Rot. Bonds5

About 2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 78002433) has the molecular formula C23H25ClO7 and a molecular weight of 448.90 g/mol. Its IUPAC name is 2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID78002433
Molecular FormulaC23H25ClO7
Molecular Weight448.90 g/mol
Exact Mass448.13
IUPAC Name2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2OCO3)C(O)C(O)C1O
InChIInChI=1S/C23H25ClO7/c24-17-14(7-11-1-3-12(4-2-11)13-5-6-13)8-15(22-23(17)30-10-29-22)21-20(28)19(27)18(26)16(9-25)31-21/h1-4,8,13,16,18-21,25-28H,5-7,9-10H2
InChIKeyIXVUHLXOXLTFKZ-UHFFFAOYSA-N
XLogP2.05
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85473136
2-[7-chloro-6-[(4-cyclobutylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002342
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71078373
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267208
2-[6-[(4-cyclopropylphenyl)methyl]-7-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002325
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
(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-(2-hydroxyethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076864
(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-[5-chloro-6-[(4-ethylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78011519

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 78002433) is 2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2OCO3)C(O)C(O)C1O.
What is the InChIKey of 2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is IXVUHLXOXLTFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO7/c24-17-14(7-11-1-3-12(4-2-11)13-5-6-13)8-15(22-23(17)30-10-29-22)21-20(28)19(27)18(26)16(9-25)31-21/h1-4,8,13,16,18-21,25-28H,5-7,9-10H2.
What are the key properties of 2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 448.90 g/mol, XLogP of 2.05, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 78002433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).