(3S,4S)-4-[2-(3-hydroxyphenyl)ethyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one

C19H20O4 — CID 166826069

IUPAC(3S,4S)-4-[2-(3-hydroxyphenyl)ethyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
SMILESO=C1OC[C@@H](CCc2cccc(O)c2)[C@@H]1Cc1cccc(O)c1
InChIInChI=1S/C19H20O4/c20-16-5-1-3-13(9-16)7-8-15-12-23-19(22)18(15)11-14-4-2-6-17(21)10-14/h1-6,9-10,15,18,20-21H,7-8,11-12H2/t15-,18+/m1/s1
InChIKeyBJYDFASRZSDRFS-QAPCUYQASA-N
MW312.37 g/mol
LogP3.06
Rot. Bonds5

About (3S,4S)-4-[2-(3-hydroxyphenyl)ethyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one

(3S,4S)-4-[2-(3-hydroxyphenyl)ethyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one (PubChem CID 166826069) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is (3S,4S)-4-[2-(3-hydroxyphenyl)ethyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-[2-(3-hydroxyphenyl)ethyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
PubChem CID166826069
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name(3S,4S)-4-[2-(3-hydroxyphenyl)ethyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
SMILESO=C1OC[C@@H](CCc2cccc(O)c2)[C@@H]1Cc1cccc(O)c1
InChIInChI=1S/C19H20O4/c20-16-5-1-3-13(9-16)7-8-15-12-23-19(22)18(15)11-14-4-2-6-17(21)10-14/h1-6,9-10,15,18,20-21H,7-8,11-12H2/t15-,18+/m1/s1
InChIKeyBJYDFASRZSDRFS-QAPCUYQASA-N
XLogP3.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-chlorophenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
CID 163684828
(3R,4R)-4-[(2,3-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
CID 131753174
(3R,4R)-3-[(2,5-dihydroxyphenyl)methyl]-4-[(3-hydroxyphenyl)methyl]oxolan-2-one
CID 131753186
(3R,4R)-4-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
CID 11131264
(3S,4S)-4-[(R)-hydroxy-(3-hydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
CID 101139436
(3S,4S)-3-(hydroxymethyl)-4-[2-(3-phenylphenyl)ethyl]oxolan-2-one
CID 10402311
(3R,4R)-3,4-bis[(3-methoxyphenyl)(113C)methyl](213C)oxolan-2-one
CID 11580724
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]phenoxy]oxane-2-carboxylic acid
CID 156960850
(3R,4R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
CID 163061306
4-[(3-ethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]oxolan-2-one
CID 59801682
3-[(3-hydroxyphenyl)methyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 17129620
cis-(2R,3S)-2-[(3-hydroxyphenyl)methyl]-3-methylcyclopentan-1-one
CID 163487392

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[2-(3-hydroxyphenyl)ethyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one?
The IUPAC name of (3S,4S)-4-[2-(3-hydroxyphenyl)ethyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one (CID 166826069) is (3S,4S)-4-[2-(3-hydroxyphenyl)ethyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one.
What is the SMILES notation for (3S,4S)-4-[2-(3-hydroxyphenyl)ethyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one?
The canonical SMILES for (3S,4S)-4-[2-(3-hydroxyphenyl)ethyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one is O=C1OC[C@@H](CCc2cccc(O)c2)[C@@H]1Cc1cccc(O)c1.
What is the InChIKey of (3S,4S)-4-[2-(3-hydroxyphenyl)ethyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one?
The InChIKey is BJYDFASRZSDRFS-QAPCUYQASA-N. The full InChI is InChI=1S/C19H20O4/c20-16-5-1-3-13(9-16)7-8-15-12-23-19(22)18(15)11-14-4-2-6-17(21)10-14/h1-6,9-10,15,18,20-21H,7-8,11-12H2/t15-,18+/m1/s1.
What are the key properties of (3S,4S)-4-[2-(3-hydroxyphenyl)ethyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one?
(3S,4S)-4-[2-(3-hydroxyphenyl)ethyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one has a molecular weight of 312.37 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[2-(3-hydroxyphenyl)ethyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 166826069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).