(1R)-6-[(4-ethoxyphenyl)methyl]-4'-hydroxy-6'-methylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile

C23H25NO4 — CID 134469558

IUPAC(1R)-6-[(4-ethoxyphenyl)methyl]-4'-hydroxy-6'-methylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile
SMILESCCOc1ccc(Cc2cc3c(cc2C#N)CO[C@@]32CC(O)CC(C)O2)cc1
InChIInChI=1S/C23H25NO4/c1-3-26-21-6-4-16(5-7-21)9-17-11-22-19(10-18(17)13-24)14-27-23(22)12-20(25)8-15(2)28-23/h4-7,10-11,15,20,25H,3,8-9,12,14H2,1-2H3/t15?,20?,23-/m1/s1
InChIKeyHMGUHDJATIBRCL-PUKAKQIMSA-N
MW379.46 g/mol
LogP3.79
Rot. Bonds4

About (1R)-6-[(4-ethoxyphenyl)methyl]-4'-hydroxy-6'-methylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile

(1R)-6-[(4-ethoxyphenyl)methyl]-4'-hydroxy-6'-methylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile (PubChem CID 134469558) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is (1R)-6-[(4-ethoxyphenyl)methyl]-4'-hydroxy-6'-methylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile.

Molecular Properties

Compound Name(1R)-6-[(4-ethoxyphenyl)methyl]-4'-hydroxy-6'-methylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile
PubChem CID134469558
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name(1R)-6-[(4-ethoxyphenyl)methyl]-4'-hydroxy-6'-methylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile
SMILESCCOc1ccc(Cc2cc3c(cc2C#N)CO[C@@]32CC(O)CC(C)O2)cc1
InChIInChI=1S/C23H25NO4/c1-3-26-21-6-4-16(5-7-21)9-17-11-22-19(10-18(17)13-24)14-27-23(22)12-20(25)8-15(2)28-23/h4-7,10-11,15,20,25H,3,8-9,12,14H2,1-2H3/t15?,20?,23-/m1/s1
InChIKeyHMGUHDJATIBRCL-PUKAKQIMSA-N
XLogP3.79
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6-ethynyl-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
CID 134469570
(3R)-6-chloro-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
CID 145215330
(3R)-6-methoxy-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
CID 134469593
(3R,4'S,6'S)-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
CID 135128998
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 140930614
(3R)-5-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
CID 134469362
(3S,4'S,6'R)-6-methoxy-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
CID 134469370
(3R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
CID 134469414
(3R,4'S,6'R)-6,6'-dimethyl-5-[(5-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
CID 134469592
2-[(4-ethoxyphenyl)methyl]-4-[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]benzonitrile
CID 46181808
2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 67131591
(6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-3',5'-dihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-one
CID 145042091

Frequently Asked Questions

What is the IUPAC name of (1R)-6-[(4-ethoxyphenyl)methyl]-4'-hydroxy-6'-methylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile?
The IUPAC name of (1R)-6-[(4-ethoxyphenyl)methyl]-4'-hydroxy-6'-methylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile (CID 134469558) is (1R)-6-[(4-ethoxyphenyl)methyl]-4'-hydroxy-6'-methylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile.
What is the SMILES notation for (1R)-6-[(4-ethoxyphenyl)methyl]-4'-hydroxy-6'-methylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile?
The canonical SMILES for (1R)-6-[(4-ethoxyphenyl)methyl]-4'-hydroxy-6'-methylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile is CCOc1ccc(Cc2cc3c(cc2C#N)CO[C@@]32CC(O)CC(C)O2)cc1.
What is the InChIKey of (1R)-6-[(4-ethoxyphenyl)methyl]-4'-hydroxy-6'-methylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile?
The InChIKey is HMGUHDJATIBRCL-PUKAKQIMSA-N. The full InChI is InChI=1S/C23H25NO4/c1-3-26-21-6-4-16(5-7-21)9-17-11-22-19(10-18(17)13-24)14-27-23(22)12-20(25)8-15(2)28-23/h4-7,10-11,15,20,25H,3,8-9,12,14H2,1-2H3/t15?,20?,23-/m1/s1.
What are the key properties of (1R)-6-[(4-ethoxyphenyl)methyl]-4'-hydroxy-6'-methylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile?
(1R)-6-[(4-ethoxyphenyl)methyl]-4'-hydroxy-6'-methylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile has a molecular weight of 379.46 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-[(4-ethoxyphenyl)methyl]-4'-hydroxy-6'-methylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile is sourced from PubChem (CID 134469558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).