(3S,4'S,6'S)-5-[(4-ethylphenyl)methyl]-4'-hydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3'-one

C22H24O5 — CID 143914146

IUPAC(3S,4'S,6'S)-5-[(4-ethylphenyl)methyl]-4'-hydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3'-one
SMILESCCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)C[C@H](O)C2=O)cc1
InChIInChI=1S/C22H24O5/c1-2-14-3-5-15(6-4-14)9-16-7-8-17-13-26-22(19(17)10-16)21(25)20(24)11-18(12-23)27-22/h3-8,10,18,20,23-24H,2,9,11-13H2,1H3/t18-,20-,22-/m0/s1
InChIKeyNGDOZOHIDNEAFM-VCOUNFBDSA-N
MW368.43 g/mol
LogP2.23
Rot. Bonds4

About (3S,4'S,6'S)-5-[(4-ethylphenyl)methyl]-4'-hydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3'-one

(3S,4'S,6'S)-5-[(4-ethylphenyl)methyl]-4'-hydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3'-one (PubChem CID 143914146) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is (3S,4'S,6'S)-5-[(4-ethylphenyl)methyl]-4'-hydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3'-one.

Molecular Properties

Compound Name(3S,4'S,6'S)-5-[(4-ethylphenyl)methyl]-4'-hydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3'-one
PubChem CID143914146
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name(3S,4'S,6'S)-5-[(4-ethylphenyl)methyl]-4'-hydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3'-one
SMILESCCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)C[C@H](O)C2=O)cc1
InChIInChI=1S/C22H24O5/c1-2-14-3-5-15(6-4-14)9-16-7-8-17-13-26-22(19(17)10-16)21(25)20(24)11-18(12-23)27-22/h3-8,10,18,20,23-24H,2,9,11-13H2,1H3/t18-,20-,22-/m0/s1
InChIKeyNGDOZOHIDNEAFM-VCOUNFBDSA-N
XLogP2.23
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4'S,6'S)-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
CID 135128998
(3R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-4'-ol
CID 143656095
(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
5-benzyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 58555128
(3R,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[2-benzofuran-3,2'-oxane]-1-one
CID 169098183
(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,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
(3S,3'R,4'S,5'S,6'R)-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360468
(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
1-[4-[[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-5-yl]methyl]phenyl]ethanone
CID 59278969

Frequently Asked Questions

What is the IUPAC name of (3S,4'S,6'S)-5-[(4-ethylphenyl)methyl]-4'-hydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3'-one?
The IUPAC name of (3S,4'S,6'S)-5-[(4-ethylphenyl)methyl]-4'-hydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3'-one (CID 143914146) is (3S,4'S,6'S)-5-[(4-ethylphenyl)methyl]-4'-hydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3'-one.
What is the SMILES notation for (3S,4'S,6'S)-5-[(4-ethylphenyl)methyl]-4'-hydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3'-one?
The canonical SMILES for (3S,4'S,6'S)-5-[(4-ethylphenyl)methyl]-4'-hydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3'-one is CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)C[C@H](O)C2=O)cc1.
What is the InChIKey of (3S,4'S,6'S)-5-[(4-ethylphenyl)methyl]-4'-hydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3'-one?
The InChIKey is NGDOZOHIDNEAFM-VCOUNFBDSA-N. The full InChI is InChI=1S/C22H24O5/c1-2-14-3-5-15(6-4-14)9-16-7-8-17-13-26-22(19(17)10-16)21(25)20(24)11-18(12-23)27-22/h3-8,10,18,20,23-24H,2,9,11-13H2,1H3/t18-,20-,22-/m0/s1.
What are the key properties of (3S,4'S,6'S)-5-[(4-ethylphenyl)methyl]-4'-hydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3'-one?
(3S,4'S,6'S)-5-[(4-ethylphenyl)methyl]-4'-hydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3'-one has a molecular weight of 368.43 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'S,6'S)-5-[(4-ethylphenyl)methyl]-4'-hydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3'-one is sourced from PubChem (CID 143914146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).