(4S,5R)-4-(4-hydroxyphenyl)-5-[(2R,3R,4S)-2,3,4-trihydroxyoxolan-2-yl]oxolan-2-one

C14H16O7 — CID 162887321

IUPAC(4S,5R)-4-(4-hydroxyphenyl)-5-[(2R,3R,4S)-2,3,4-trihydroxyoxolan-2-yl]oxolan-2-one
SMILESO=C1C[C@@H](c2ccc(O)cc2)[C@H]([C@]2(O)OC[C@H](O)[C@H]2O)O1
InChIInChI=1S/C14H16O7/c15-8-3-1-7(2-4-8)9-5-11(17)21-13(9)14(19)12(18)10(16)6-20-14/h1-4,9-10,12-13,15-16,18-19H,5-6H2/t9-,10-,12+,13+,14+/m0/s1
InChIKeyVFVLKVMYKSHKCF-SAUGFPQOSA-N
MW296.27 g/mol
LogP-0.77
Rot. Bonds2

About (4S,5R)-4-(4-hydroxyphenyl)-5-[(2R,3R,4S)-2,3,4-trihydroxyoxolan-2-yl]oxolan-2-one

(4S,5R)-4-(4-hydroxyphenyl)-5-[(2R,3R,4S)-2,3,4-trihydroxyoxolan-2-yl]oxolan-2-one (PubChem CID 162887321) has the molecular formula C14H16O7 and a molecular weight of 296.27 g/mol. Its IUPAC name is (4S,5R)-4-(4-hydroxyphenyl)-5-[(2R,3R,4S)-2,3,4-trihydroxyoxolan-2-yl]oxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-(4-hydroxyphenyl)-5-[(2R,3R,4S)-2,3,4-trihydroxyoxolan-2-yl]oxolan-2-one
PubChem CID162887321
Molecular FormulaC14H16O7
Molecular Weight296.27 g/mol
Exact Mass296.09
IUPAC Name(4S,5R)-4-(4-hydroxyphenyl)-5-[(2R,3R,4S)-2,3,4-trihydroxyoxolan-2-yl]oxolan-2-one
SMILESO=C1C[C@@H](c2ccc(O)cc2)[C@H]([C@]2(O)OC[C@H](O)[C@H]2O)O1
InChIInChI=1S/C14H16O7/c15-8-3-1-7(2-4-8)9-5-11(17)21-13(9)14(19)12(18)10(16)6-20-14/h1-4,9-10,12-13,15-16,18-19H,5-6H2/t9-,10-,12+,13+,14+/m0/s1
InChIKeyVFVLKVMYKSHKCF-SAUGFPQOSA-N
XLogP-0.77
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4S,5R)-4-(4-hydroxyphenyl)-5-[(2R,3R,4S)-2,3,4-trihydroxyoxolan-2-yl]oxolan-2-one with MolForge

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Related Compounds

5-((3,4-Dihydroxyphenyl)Methyl)Oxolan-2-One
CID 152432
(-)-5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone
CID 45093080
4-Coumaroylshikimic acid
CID 5280555
Taraxacoside
CID 131750952
(5S)-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one
CID 46837311
(4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-11-(4-hydroxyphenyl)-2-methylundecyl]-5-methyloxolan-2-one
CID 49831497
Luzonial A
CID 9548907
(3~{r},4~{s},5~{r})-3-[(~{e})-3-(4-Hydroxyphenyl)prop-2-Enoyl]oxy-4,5-Bis(Oxidanyl)cyclohexene-1-Carboxylic Acid
CID 71447328
11b,13-Dihydrolactucopicrin
CID 14565841
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 155524389
[(1R,2S,6R,7S,9Z,11S)-11-(3,4-dihydroxyphenyl)-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
CID 168297492
Conocarpin
CID 6711168

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(4-hydroxyphenyl)-5-[(2R,3R,4S)-2,3,4-trihydroxyoxolan-2-yl]oxolan-2-one?
The IUPAC name of (4S,5R)-4-(4-hydroxyphenyl)-5-[(2R,3R,4S)-2,3,4-trihydroxyoxolan-2-yl]oxolan-2-one (CID 162887321) is (4S,5R)-4-(4-hydroxyphenyl)-5-[(2R,3R,4S)-2,3,4-trihydroxyoxolan-2-yl]oxolan-2-one.
What is the SMILES notation for (4S,5R)-4-(4-hydroxyphenyl)-5-[(2R,3R,4S)-2,3,4-trihydroxyoxolan-2-yl]oxolan-2-one?
The canonical SMILES for (4S,5R)-4-(4-hydroxyphenyl)-5-[(2R,3R,4S)-2,3,4-trihydroxyoxolan-2-yl]oxolan-2-one is O=C1C[C@@H](c2ccc(O)cc2)[C@H]([C@]2(O)OC[C@H](O)[C@H]2O)O1.
What is the InChIKey of (4S,5R)-4-(4-hydroxyphenyl)-5-[(2R,3R,4S)-2,3,4-trihydroxyoxolan-2-yl]oxolan-2-one?
The InChIKey is VFVLKVMYKSHKCF-SAUGFPQOSA-N. The full InChI is InChI=1S/C14H16O7/c15-8-3-1-7(2-4-8)9-5-11(17)21-13(9)14(19)12(18)10(16)6-20-14/h1-4,9-10,12-13,15-16,18-19H,5-6H2/t9-,10-,12+,13+,14+/m0/s1.
What are the key properties of (4S,5R)-4-(4-hydroxyphenyl)-5-[(2R,3R,4S)-2,3,4-trihydroxyoxolan-2-yl]oxolan-2-one?
(4S,5R)-4-(4-hydroxyphenyl)-5-[(2R,3R,4S)-2,3,4-trihydroxyoxolan-2-yl]oxolan-2-one has a molecular weight of 296.27 g/mol, XLogP of -0.77, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(4-hydroxyphenyl)-5-[(2R,3R,4S)-2,3,4-trihydroxyoxolan-2-yl]oxolan-2-one is sourced from PubChem (CID 162887321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).