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

C22H26O5 — CID 135128998

IUPAC(3R,4'S,6'S)-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
SMILESCCOc1ccc(Cc2ccc3c(c2)[C@]2(C[C@@H](O)C[C@@H](CO)O2)OC3)cc1
InChIInChI=1S/C22H26O5/c1-2-25-19-7-4-15(5-8-19)9-16-3-6-17-14-26-22(21(17)10-16)12-18(24)11-20(13-23)27-22/h3-8,10,18,20,23-24H,2,9,11-14H2,1H3/t18-,20-,22+/m0/s1
InChIKeyGJNSVACMKZWUNQ-RCZSKKKRSA-N
MW370.45 g/mol
LogP2.89
Rot. Bonds5

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

(3R,4'S,6'S)-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol (PubChem CID 135128998) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is (3R,4'S,6'S)-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol.

Molecular Properties

Compound Name(3R,4'S,6'S)-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
PubChem CID135128998
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name(3R,4'S,6'S)-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
SMILESCCOc1ccc(Cc2ccc3c(c2)[C@]2(C[C@@H](O)C[C@@H](CO)O2)OC3)cc1
InChIInChI=1S/C22H26O5/c1-2-25-19-7-4-15(5-8-19)9-16-3-6-17-14-26-22(21(17)10-16)12-18(24)11-20(13-23)27-22/h3-8,10,18,20,23-24H,2,9,11-14H2,1H3/t18-,20-,22+/m0/s1
InChIKeyGJNSVACMKZWUNQ-RCZSKKKRSA-N
XLogP2.89
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
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
(1R)-6-[(4-ethoxyphenyl)methyl]-4'-hydroxy-6'-methylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile
CID 134469558
(4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol
CID 145272175
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
CID 123355287
(3S,4'S,6'S)-5-[(4-ethylphenyl)methyl]-4'-hydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3'-one
CID 143914146
(3R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-4'-ol
CID 143656095
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol;(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol;(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol;(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol;(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 160647876
(3R)-6-chloro-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
CID 145215330
(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)-6-methoxy-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
CID 134469593
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727

Frequently Asked Questions

What is the IUPAC name of (3R,4'S,6'S)-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
The IUPAC name of (3R,4'S,6'S)-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol (CID 135128998) is (3R,4'S,6'S)-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol.
What is the SMILES notation for (3R,4'S,6'S)-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
The canonical SMILES for (3R,4'S,6'S)-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol is CCOc1ccc(Cc2ccc3c(c2)[C@]2(C[C@@H](O)C[C@@H](CO)O2)OC3)cc1.
What is the InChIKey of (3R,4'S,6'S)-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
The InChIKey is GJNSVACMKZWUNQ-RCZSKKKRSA-N. The full InChI is InChI=1S/C22H26O5/c1-2-25-19-7-4-15(5-8-19)9-16-3-6-17-14-26-22(21(17)10-16)12-18(24)11-20(13-23)27-22/h3-8,10,18,20,23-24H,2,9,11-14H2,1H3/t18-,20-,22+/m0/s1.
What are the key properties of (3R,4'S,6'S)-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
(3R,4'S,6'S)-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol has a molecular weight of 370.45 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4'S,6'S)-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol is sourced from PubChem (CID 135128998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).