(3R,4R)-4-[(2,3-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one

C18H18O5 — CID 131753174

IUPAC(3R,4R)-4-[(2,3-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
SMILESO=C1OC[C@H](Cc2cccc(O)c2O)[C@H]1Cc1cccc(O)c1
InChIInChI=1S/C18H18O5/c19-14-5-1-3-11(7-14)8-15-13(10-23-18(15)22)9-12-4-2-6-16(20)17(12)21/h1-7,13,15,19-21H,8-10H2/t13-,15+/m0/s1
InChIKeyNHWWOCIDXQDDJV-DZGCQCFKSA-N
MW314.34 g/mol
LogP2.38
Rot. Bonds4

About (3R,4R)-4-[(2,3-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one

(3R,4R)-4-[(2,3-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one (PubChem CID 131753174) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is (3R,4R)-4-[(2,3-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,4R)-4-[(2,3-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
PubChem CID131753174
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(3R,4R)-4-[(2,3-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
SMILESO=C1OC[C@H](Cc2cccc(O)c2O)[C@H]1Cc1cccc(O)c1
InChIInChI=1S/C18H18O5/c19-14-5-1-3-11(7-14)8-15-13(10-23-18(15)22)9-12-4-2-6-16(20)17(12)21/h1-7,13,15,19-21H,8-10H2/t13-,15+/m0/s1
InChIKeyNHWWOCIDXQDDJV-DZGCQCFKSA-N
XLogP2.38
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-4-[2-(3-hydroxyphenyl)ethyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
CID 166826069
(3R,4R)-3-[(2,5-dihydroxyphenyl)methyl]-4-[(3-hydroxyphenyl)methyl]oxolan-2-one
CID 131753186
4-[(3-chlorophenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
CID 163684828
(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
(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
3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158275652
3-[(3,4-dihydroxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 73409570
(2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol;(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one;(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 87948563
4-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 90277082
4-[(3-ethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]oxolan-2-one
CID 59801682

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(2,3-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one?
The IUPAC name of (3R,4R)-4-[(2,3-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one (CID 131753174) is (3R,4R)-4-[(2,3-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one.
What is the SMILES notation for (3R,4R)-4-[(2,3-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one?
The canonical SMILES for (3R,4R)-4-[(2,3-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one is O=C1OC[C@H](Cc2cccc(O)c2O)[C@H]1Cc1cccc(O)c1.
What is the InChIKey of (3R,4R)-4-[(2,3-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one?
The InChIKey is NHWWOCIDXQDDJV-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H18O5/c19-14-5-1-3-11(7-14)8-15-13(10-23-18(15)22)9-12-4-2-6-16(20)17(12)21/h1-7,13,15,19-21H,8-10H2/t13-,15+/m0/s1.
What are the key properties of (3R,4R)-4-[(2,3-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one?
(3R,4R)-4-[(2,3-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one has a molecular weight of 314.34 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(2,3-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 131753174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).