(3R)-6-methoxy-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol

C22H26O4 — CID 134469593

IUPAC(3R)-6-methoxy-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
SMILESCOc1cc2c(cc1Cc1ccc(C)cc1)[C@]1(CC(O)CC(C)O1)OC2
InChIInChI=1S/C22H26O4/c1-14-4-6-16(7-5-14)9-17-10-20-18(11-21(17)24-3)13-25-22(20)12-19(23)8-15(2)26-22/h4-7,10-11,15,19,23H,8-9,12-13H2,1-3H3/t15?,19?,22-/m1/s1
InChIKeyOPYHUMKEYSJWFW-ATSYATNISA-N
MW354.45 g/mol
LogP3.84
Rot. Bonds3

About (3R)-6-methoxy-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol

(3R)-6-methoxy-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol (PubChem CID 134469593) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3R)-6-methoxy-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol.

Molecular Properties

Compound Name(3R)-6-methoxy-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
PubChem CID134469593
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name(3R)-6-methoxy-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
SMILESCOc1cc2c(cc1Cc1ccc(C)cc1)[C@]1(CC(O)CC(C)O1)OC2
InChIInChI=1S/C22H26O4/c1-14-4-6-16(7-5-14)9-17-10-20-18(11-21(17)24-3)13-25-22(20)12-19(23)8-15(2)26-22/h4-7,10-11,15,19,23H,8-9,12-13H2,1-3H3/t15?,19?,22-/m1/s1
InChIKeyOPYHUMKEYSJWFW-ATSYATNISA-N
XLogP3.84
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-6-chloro-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
CID 145215330
(3S,4'S,6'R)-6-methoxy-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
CID 134469370
(1R)-6-[(4-ethoxyphenyl)methyl]-4'-hydroxy-6'-methylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile
CID 134469558
(3R,4'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6-ethynyl-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
CID 134469570
(3R)-5-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
CID 134469362
(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
(3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 134469353
(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'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
(3S,3'R,4'S,5'S,6'R)-6,6'-dimethyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360472
(3R)-5-[(4-methylphenyl)methyl]-4'-nitrosospiro[1H-2-benzofuran-3,6'-oxane]-2'-carbaldehyde
CID 138749006

Frequently Asked Questions

What is the IUPAC name of (3R)-6-methoxy-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
The IUPAC name of (3R)-6-methoxy-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol (CID 134469593) is (3R)-6-methoxy-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol.
What is the SMILES notation for (3R)-6-methoxy-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
The canonical SMILES for (3R)-6-methoxy-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol is COc1cc2c(cc1Cc1ccc(C)cc1)[C@]1(CC(O)CC(C)O1)OC2.
What is the InChIKey of (3R)-6-methoxy-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
The InChIKey is OPYHUMKEYSJWFW-ATSYATNISA-N. The full InChI is InChI=1S/C22H26O4/c1-14-4-6-16(7-5-14)9-17-10-20-18(11-21(17)24-3)13-25-22(20)12-19(23)8-15(2)26-22/h4-7,10-11,15,19,23H,8-9,12-13H2,1-3H3/t15?,19?,22-/m1/s1.
What are the key properties of (3R)-6-methoxy-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
(3R)-6-methoxy-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol has a molecular weight of 354.45 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-methoxy-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol is sourced from PubChem (CID 134469593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).