(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylidene]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one

C15H16O8 — CID 162948547

IUPAC(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylidene]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one
SMILESO=C1O[C@H]2[C@@H](OC1=Cc1ccc(O)cc1)O[C@H](CO)[C@H](O)[C@H]2O
InChIInChI=1S/C15H16O8/c16-6-10-11(18)12(19)13-15(22-10)21-9(14(20)23-13)5-7-1-3-8(17)4-2-7/h1-5,10-13,15-19H,6H2/t10-,11+,12-,13-,15+/m1/s1
InChIKeySVRMKLADDRLSAP-OKWIKPQFSA-N
MW324.29 g/mol
LogP-0.89
Rot. Bonds2

About (4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylidene]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one

(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylidene]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one (PubChem CID 162948547) has the molecular formula C15H16O8 and a molecular weight of 324.29 g/mol. Its IUPAC name is (4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylidene]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one.

Molecular Properties

Compound Name(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylidene]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one
PubChem CID162948547
Molecular FormulaC15H16O8
Molecular Weight324.29 g/mol
Exact Mass324.08
IUPAC Name(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylidene]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one
SMILESO=C1O[C@H]2[C@@H](OC1=Cc1ccc(O)cc1)O[C@H](CO)[C@H](O)[C@H]2O
InChIInChI=1S/C15H16O8/c16-6-10-11(18)12(19)13-15(22-10)21-9(14(20)23-13)5-7-1-3-8(17)4-2-7/h1-5,10-13,15-19H,6H2/t10-,11+,12-,13-,15+/m1/s1
InChIKeySVRMKLADDRLSAP-OKWIKPQFSA-N
XLogP-0.89
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylidene]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4S,4aS,10bR)-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 162852263
(2S,3S,4R,4aS,6S,9bS)-3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one
CID 98048440
(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylideneamino]oxane-2,4,5-triol
CID 932901
(2R,3S,4S,4aR,6R,9bS)-3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one
CID 162858417
(3S,9bS)-3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one
CID 23304607
(1S,4R)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 129027244
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 15939568
(11S,13R,14S,15S,16S)-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(4-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one
CID 11269948
(2S)-5-hydroxy-6-[(E)-1-hydroxy-4-(4-hydroxyphenyl)but-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione
CID 162913361
(4S,4aR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 16758047
(2R,3R,4R,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 92843974
(2S,3S,4S,4aR,10bR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 162913795

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylidene]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one?
The IUPAC name of (4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylidene]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one (CID 162948547) is (4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylidene]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one.
What is the SMILES notation for (4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylidene]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one?
The canonical SMILES for (4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylidene]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one is O=C1O[C@H]2[C@@H](OC1=Cc1ccc(O)cc1)O[C@H](CO)[C@H](O)[C@H]2O.
What is the InChIKey of (4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylidene]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one?
The InChIKey is SVRMKLADDRLSAP-OKWIKPQFSA-N. The full InChI is InChI=1S/C15H16O8/c16-6-10-11(18)12(19)13-15(22-10)21-9(14(20)23-13)5-7-1-3-8(17)4-2-7/h1-5,10-13,15-19H,6H2/t10-,11+,12-,13-,15+/m1/s1.
What are the key properties of (4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylidene]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one?
(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylidene]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one has a molecular weight of 324.29 g/mol, XLogP of -0.89, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylidene]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one is sourced from PubChem (CID 162948547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).