2-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol

C25H27ClO5 — CID 137410209

IUPAC2-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol
SMILESC#CC(C)(O)c1ccc(Cc2cc(C3CC(O)CC(CO)O3)c3c(c2Cl)OCC3)cc1
InChIInChI=1S/C25H27ClO5/c1-3-25(2,29)17-6-4-15(5-7-17)10-16-11-21(20-8-9-30-24(20)23(16)26)22-13-18(28)12-19(14-27)31-22/h1,4-7,11,18-19,22,27-29H,8-10,12-14H2,2H3
InChIKeyMTTJCGVNVPTGLM-UHFFFAOYSA-N
MW442.94 g/mol
LogP3.28
Rot. Bonds5

About 2-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol

2-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 137410209) has the molecular formula C25H27ClO5 and a molecular weight of 442.94 g/mol. Its IUPAC name is 2-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name2-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID137410209
Molecular FormulaC25H27ClO5
Molecular Weight442.94 g/mol
Exact Mass442.15
IUPAC Name2-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol
SMILESC#CC(C)(O)c1ccc(Cc2cc(C3CC(O)CC(CO)O3)c3c(c2Cl)OCC3)cc1
InChIInChI=1S/C25H27ClO5/c1-3-25(2,29)17-6-4-15(5-7-17)10-16-11-21(20-8-9-30-24(20)23(16)26)22-13-18(28)12-19(14-27)31-22/h1,4-7,11,18-19,22,27-29H,8-10,12-14H2,2H3
InChIKeyMTTJCGVNVPTGLM-UHFFFAOYSA-N
XLogP3.28
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-2-(hydroxymethyl)oxane-3,4-diol
CID 123329681
2-[7-chloro-6-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol
CID 123723241
(2R,4R,6S)-2-[6-[[4-(azetidin-1-yl)phenyl]methyl]-7-chloro-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol
CID 163815596
(3S)-6-[7-chloro-6-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-2-(hydroxymethyl)oxane-3,4-diol
CID 137410232
1-[4-[[7-chloro-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]ethanone
CID 137410201
2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(1-hydroxyethyl)oxan-4-ol
CID 137410117
(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-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076953
2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol
CID 155031705
(2R,4R,6S)-2-[4-cyclopropyl-3-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143726330

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of 2-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol (CID 137410209) is 2-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for 2-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for 2-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol is C#CC(C)(O)c1ccc(Cc2cc(C3CC(O)CC(CO)O3)c3c(c2Cl)OCC3)cc1.
What is the InChIKey of 2-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is MTTJCGVNVPTGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClO5/c1-3-25(2,29)17-6-4-15(5-7-17)10-16-11-21(20-8-9-30-24(20)23(16)26)22-13-18(28)12-19(14-27)31-22/h1,4-7,11,18-19,22,27-29H,8-10,12-14H2,2H3.
What are the key properties of 2-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol?
2-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 442.94 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 137410209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).