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

C22H26O3S — CID 143656095

IUPAC(3R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-4'-ol
SMILESCCc1ccc(Cc2ccc3c(c2)[C@]2(CC(O)CC(CO)S2)OC3)cc1
InChIInChI=1S/C22H26O3S/c1-2-15-3-5-16(6-4-15)9-17-7-8-18-14-25-22(21(18)10-17)12-19(24)11-20(13-23)26-22/h3-8,10,19-20,23-24H,2,9,11-14H2,1H3/t19?,20?,22-/m1/s1
InChIKeyCUCCWMUWBRVZEK-QETWGEEDSA-N
MW370.51 g/mol
LogP3.77
Rot. Bonds4

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

(3R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-4'-ol (PubChem CID 143656095) has the molecular formula C22H26O3S and a molecular weight of 370.51 g/mol. Its IUPAC name is (3R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-4'-ol.

Molecular Properties

Compound Name(3R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-4'-ol
PubChem CID143656095
Molecular FormulaC22H26O3S
Molecular Weight370.51 g/mol
Exact Mass370.16
IUPAC Name(3R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-4'-ol
SMILESCCc1ccc(Cc2ccc3c(c2)[C@]2(CC(O)CC(CO)S2)OC3)cc1
InChIInChI=1S/C22H26O3S/c1-2-15-3-5-16(6-4-15)9-17-7-8-18-14-25-22(21(18)10-17)12-19(24)11-20(13-23)26-22/h3-8,10,19-20,23-24H,2,9,11-14H2,1H3/t19?,20?,22-/m1/s1
InChIKeyCUCCWMUWBRVZEK-QETWGEEDSA-N
XLogP3.77
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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,4'S,6'S)-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
CID 135128998
2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)thian-4-ol
CID 77441729
(3S,3'R,5'S)-5-[[4-(2-fluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 70998405
(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 59279036
(3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 59278973
5-benzyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 58555128
(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 11676456
(3S,3'R,4'S,5'S)-5-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 138749007
(3'R,4'S,5'S,6'R)-5-[(4-cyclopropylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 11516840
(3S,3'R,4'S,6'S)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4'-diol
CID 143656123
(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-fluorophenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 11552864

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-4'-ol?
The IUPAC name of (3R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-4'-ol (CID 143656095) is (3R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-4'-ol.
What is the SMILES notation for (3R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-4'-ol?
The canonical SMILES for (3R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-4'-ol is CCc1ccc(Cc2ccc3c(c2)[C@]2(CC(O)CC(CO)S2)OC3)cc1.
What is the InChIKey of (3R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-4'-ol?
The InChIKey is CUCCWMUWBRVZEK-QETWGEEDSA-N. The full InChI is InChI=1S/C22H26O3S/c1-2-15-3-5-16(6-4-15)9-17-7-8-18-14-25-22(21(18)10-17)12-19(24)11-20(13-23)26-22/h3-8,10,19-20,23-24H,2,9,11-14H2,1H3/t19?,20?,22-/m1/s1.
What are the key properties of (3R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-4'-ol?
(3R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-4'-ol has a molecular weight of 370.51 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-4'-ol is sourced from PubChem (CID 143656095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).