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

C18H18O5 — CID 101139436

IUPAC(3S,4S)-4-[(R)-hydroxy-(3-hydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
SMILESO=C1OC[C@@H]([C@@H](O)c2cccc(O)c2)[C@@H]1Cc1cccc(O)c1
InChIInChI=1S/C18H18O5/c19-13-5-1-3-11(7-13)8-15-16(10-23-18(15)22)17(21)12-4-2-6-14(20)9-12/h1-7,9,15-17,19-21H,8,10H2/t15-,16+,17-/m0/s1
InChIKeyBCHSVZWEGPUPII-BBWFWOEESA-N
MW314.34 g/mol
LogP2.16
Rot. Bonds4

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

(3S,4S)-4-[(R)-hydroxy-(3-hydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one (PubChem CID 101139436) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is (3S,4S)-4-[(R)-hydroxy-(3-hydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-[(R)-hydroxy-(3-hydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
PubChem CID101139436
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(3S,4S)-4-[(R)-hydroxy-(3-hydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
SMILESO=C1OC[C@@H]([C@@H](O)c2cccc(O)c2)[C@@H]1Cc1cccc(O)c1
InChIInChI=1S/C18H18O5/c19-13-5-1-3-11(7-13)8-15-16(10-23-18(15)22)17(21)12-4-2-6-14(20)9-12/h1-7,9,15-17,19-21H,8,10H2/t15-,16+,17-/m0/s1
InChIKeyBCHSVZWEGPUPII-BBWFWOEESA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-4-[2-(3-hydroxyphenyl)ethyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
CID 166826069
(3R,4R)-4-[(S)-hydroxy-(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one
CID 11581568
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
(4S)-3-benzyl-4-propan-2-yloxolan-2-one
CID 58743247
(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
cis-(2R,3S)-2-[(3-hydroxyphenyl)methyl]-3-methylcyclopentan-1-one
CID 163487392
(3S,4S)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;(3S,4S)-4-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;4-[[(3S,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol
CID 159825283
3-(piperidin-1-ium-4-ylmethyl)phenol chloride
CID 11470198
(3R,4R)-3,4-bis[(3-methoxyphenyl)(113C)methyl](213C)oxolan-2-one
CID 11580724

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(R)-hydroxy-(3-hydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one?
The IUPAC name of (3S,4S)-4-[(R)-hydroxy-(3-hydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one (CID 101139436) is (3S,4S)-4-[(R)-hydroxy-(3-hydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one.
What is the SMILES notation for (3S,4S)-4-[(R)-hydroxy-(3-hydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one?
The canonical SMILES for (3S,4S)-4-[(R)-hydroxy-(3-hydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one is O=C1OC[C@@H]([C@@H](O)c2cccc(O)c2)[C@@H]1Cc1cccc(O)c1.
What is the InChIKey of (3S,4S)-4-[(R)-hydroxy-(3-hydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one?
The InChIKey is BCHSVZWEGPUPII-BBWFWOEESA-N. The full InChI is InChI=1S/C18H18O5/c19-13-5-1-3-11(7-13)8-15-16(10-23-18(15)22)17(21)12-4-2-6-14(20)9-12/h1-7,9,15-17,19-21H,8,10H2/t15-,16+,17-/m0/s1.
What are the key properties of (3S,4S)-4-[(R)-hydroxy-(3-hydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one?
(3S,4S)-4-[(R)-hydroxy-(3-hydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one has a molecular weight of 314.34 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(R)-hydroxy-(3-hydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 101139436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).