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

C24H26O4 — CID 134469570

IUPAC(3R,4'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6-ethynyl-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
SMILESC#Cc1cc2c(cc1Cc1ccc(OCC)cc1)[C@]1(C[C@@H](O)C[C@@H](C)O1)OC2
InChIInChI=1S/C24H26O4/c1-4-18-12-20-15-27-24(14-21(25)10-16(3)28-24)23(20)13-19(18)11-17-6-8-22(9-7-17)26-5-2/h1,6-9,12-13,16,21,25H,5,10-11,14-15H2,2-3H3/t16-,21+,24-/m1/s1
InChIKeyJJINSJMVOWZNMM-FBJLLXQBSA-N
MW378.47 g/mol
LogP3.90
Rot. Bonds4

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

(3R,4'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6-ethynyl-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol (PubChem CID 134469570) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is (3R,4'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6-ethynyl-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol.

Molecular Properties

Compound Name(3R,4'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6-ethynyl-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
PubChem CID134469570
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Name(3R,4'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6-ethynyl-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
SMILESC#Cc1cc2c(cc1Cc1ccc(OCC)cc1)[C@]1(C[C@@H](O)C[C@@H](C)O1)OC2
InChIInChI=1S/C24H26O4/c1-4-18-12-20-15-27-24(14-21(25)10-16(3)28-24)23(20)13-19(18)11-17-6-8-22(9-7-17)26-5-2/h1,6-9,12-13,16,21,25H,5,10-11,14-15H2,2-3H3/t16-,21+,24-/m1/s1
InChIKeyJJINSJMVOWZNMM-FBJLLXQBSA-N
XLogP3.90
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-6-[(4-ethoxyphenyl)methyl]-4'-hydroxy-6'-methylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile
CID 134469558
(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
acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol
CID 145480632
(6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-3',5'-dihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-one
CID 145042091
(3S,3'R,4'S,5'S)-5-[(4-ethoxyphenyl)methyl]-6-fluoro-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 143656070

Frequently Asked Questions

What is the IUPAC name of (3R,4'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6-ethynyl-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
The IUPAC name of (3R,4'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6-ethynyl-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol (CID 134469570) is (3R,4'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6-ethynyl-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol.
What is the SMILES notation for (3R,4'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6-ethynyl-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
The canonical SMILES for (3R,4'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6-ethynyl-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol is C#Cc1cc2c(cc1Cc1ccc(OCC)cc1)[C@]1(C[C@@H](O)C[C@@H](C)O1)OC2.
What is the InChIKey of (3R,4'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6-ethynyl-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
The InChIKey is JJINSJMVOWZNMM-FBJLLXQBSA-N. The full InChI is InChI=1S/C24H26O4/c1-4-18-12-20-15-27-24(14-21(25)10-16(3)28-24)23(20)13-19(18)11-17-6-8-22(9-7-17)26-5-2/h1,6-9,12-13,16,21,25H,5,10-11,14-15H2,2-3H3/t16-,21+,24-/m1/s1.
What are the key properties of (3R,4'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6-ethynyl-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
(3R,4'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6-ethynyl-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol has a molecular weight of 378.47 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6-ethynyl-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol is sourced from PubChem (CID 134469570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).