(2S,6R)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]oxan-4-one

C23H26O5 — CID 163964942

IUPAC(2S,6R)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]oxan-4-one
SMILESCOc1ccc(Cc2cc([C@H]3CC(=O)C[C@@H](CO)O3)c(C)c3c2OCC3)cc1
InChIInChI=1S/C23H26O5/c1-14-20-7-8-27-23(20)16(9-15-3-5-18(26-2)6-4-15)10-21(14)22-12-17(25)11-19(13-24)28-22/h3-6,10,19,22,24H,7-9,11-13H2,1-2H3/t19-,22+/m0/s1
InChIKeySKWIFUQWHLDJPG-SIKLNZKXSA-N
MW382.46 g/mol
LogP3.31
Rot. Bonds5

About (2S,6R)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]oxan-4-one

(2S,6R)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]oxan-4-one (PubChem CID 163964942) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2S,6R)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]oxan-4-one.

Molecular Properties

Compound Name(2S,6R)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]oxan-4-one
PubChem CID163964942
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name(2S,6R)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]oxan-4-one
SMILESCOc1ccc(Cc2cc([C@H]3CC(=O)C[C@@H](CO)O3)c(C)c3c2OCC3)cc1
InChIInChI=1S/C23H26O5/c1-14-20-7-8-27-23(20)16(9-15-3-5-18(26-2)6-4-15)10-21(14)22-12-17(25)11-19(13-24)28-22/h3-6,10,19,22,24H,7-9,11-13H2,1-2H3/t19-,22+/m0/s1
InChIKeySKWIFUQWHLDJPG-SIKLNZKXSA-N
XLogP3.31
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-methoxyphenyl)methyl]-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-6-methyloxan-4-ol
CID 155031679
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
CID 130226072
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-one
CID 145042042
2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-propyl-2,3-dihydro-1H-inden-5-yl]oxan-4-ol
CID 155031713
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol
CID 85473067
2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol
CID 137410194
2-[7-chloro-6-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol
CID 123723241
(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-[7-chloro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002969
ethane;2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxan-4-ol
CID 145430673
(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
7-chloro-6-[(4-methoxyphenyl)methyl]-4-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran
CID 90089106

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]oxan-4-one?
The IUPAC name of (2S,6R)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]oxan-4-one (CID 163964942) is (2S,6R)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]oxan-4-one.
What is the SMILES notation for (2S,6R)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]oxan-4-one?
The canonical SMILES for (2S,6R)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]oxan-4-one is COc1ccc(Cc2cc([C@H]3CC(=O)C[C@@H](CO)O3)c(C)c3c2OCC3)cc1.
What is the InChIKey of (2S,6R)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]oxan-4-one?
The InChIKey is SKWIFUQWHLDJPG-SIKLNZKXSA-N. The full InChI is InChI=1S/C23H26O5/c1-14-20-7-8-27-23(20)16(9-15-3-5-18(26-2)6-4-15)10-21(14)22-12-17(25)11-19(13-24)28-22/h3-6,10,19,22,24H,7-9,11-13H2,1-2H3/t19-,22+/m0/s1.
What are the key properties of (2S,6R)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]oxan-4-one?
(2S,6R)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]oxan-4-one has a molecular weight of 382.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]oxan-4-one is sourced from PubChem (CID 163964942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).