(2'S,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-4-[(Z)-2-[(2'R,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxospiro[1-benzofuran-3,3'-2H-1-benzofuran]-4-yl]ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one

C44H28O14 — CID 177495147

IUPAC(2'S,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-4-[(Z)-2-[(2'R,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxospiro[1-benzofuran-3,3'-2H-1-benzofuran]-4-yl]ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one
SMILESO=C1Oc2cc(O)cc(/C=C\c3cc(O)cc4c3[C@]3(C(=O)O4)c4c(O)cc(O)cc4O[C@H]3c3ccc(O)cc3)c2[C@@]12c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1
InChIInChI=1S/C44H28O14/c45-23-7-3-19(4-8-23)39-43(37-29(51)13-27(49)17-33(37)55-39)35-21(11-25(47)15-31(35)57-41(43)53)1-2-22-12-26(48)16-32-36(22)44(42(54)58-32)38-30(52)14-28(50)18-34(38)56-40(44)20-5-9-24(46)10-6-20/h1-18,39-40,45-52H/b2-1-/t39-,40+,43-,44-/m0/s1
InChIKeyDKIDVUDZXDDIGP-RMIKAPGQSA-N
MW780.69 g/mol
LogP6.18
Rot. Bonds4

About (2'S,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-4-[(Z)-2-[(2'R,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxospiro[1-benzofuran-3,3'-2H-1-benzofuran]-4-yl]ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one

(2'S,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-4-[(Z)-2-[(2'R,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxospiro[1-benzofuran-3,3'-2H-1-benzofuran]-4-yl]ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one (PubChem CID 177495147) has the molecular formula C44H28O14 and a molecular weight of 780.69 g/mol. Its IUPAC name is (2'S,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-4-[(Z)-2-[(2'R,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxospiro[1-benzofuran-3,3'-2H-1-benzofuran]-4-yl]ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one.

Molecular Properties

Compound Name(2'S,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-4-[(Z)-2-[(2'R,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxospiro[1-benzofuran-3,3'-2H-1-benzofuran]-4-yl]ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one
PubChem CID177495147
Molecular FormulaC44H28O14
Molecular Weight780.69 g/mol
Exact Mass780.15
IUPAC Name(2'S,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-4-[(Z)-2-[(2'R,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxospiro[1-benzofuran-3,3'-2H-1-benzofuran]-4-yl]ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one
SMILESO=C1Oc2cc(O)cc(/C=C\c3cc(O)cc4c3[C@]3(C(=O)O4)c4c(O)cc(O)cc4O[C@H]3c3ccc(O)cc3)c2[C@@]12c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1
InChIInChI=1S/C44H28O14/c45-23-7-3-19(4-8-23)39-43(37-29(51)13-27(49)17-33(37)55-39)35-21(11-25(47)15-31(35)57-41(43)53)1-2-22-12-26(48)16-32-36(22)44(42(54)58-32)38-30(52)14-28(50)18-34(38)56-40(44)20-5-9-24(46)10-6-20/h1-18,39-40,45-52H/b2-1-/t39-,40+,43-,44-/m0/s1
InChIKeyDKIDVUDZXDDIGP-RMIKAPGQSA-N
XLogP6.18
TPSA232.90 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500780.69
LogP ≤ 56.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2'S,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-4-[(Z)-2-[(2'R,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxospiro[1-benzofuran-3,3'-2H-1-benzofuran]-4-yl]ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-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

(2'R,3R)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxy-4-[2-[(2'R,3R)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxospiro[1-benzofuran-3,3'-2H-1-benzofuran]-4-yl]ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one
CID 162898777
4',6,6'-trihydroxy-2'-(3-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one
CID 78182646
(2'R,3R)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxyspiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one
CID 10347292
(2R,2'R,3S,3'R)-3',4,5',6-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[2H-1-benzofuran-3,9'-3,4-dihydro-2H-furo[2,3-h]chromene]-8'-one
CID 44559538
(1R,2S,2'R,3S)-1,4,5',6,7'-pentahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[1,2-dihydroindene-3,4'-chromene]-3'-one
CID 10255893
2-(4-hydroxyphenyl)-3-methoxy-2,4-dihydrochromene-3,5,7-triol
CID 71007772
7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[2-(4-hydroxyphenyl)ethenyl]-3,4-dihydrochromen-2-one
CID 75954573
3,3,5,7-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-4-one
CID 146681561
(2S,3R)-2,5,7-trihydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 162900254
(2R,3S)-2,5,7-trihydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 11369709
(3R,4S)-3-[(3S,4S)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,7-dihydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one
CID 162994869
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 932

Frequently Asked Questions

What is the IUPAC name of (2'S,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-4-[(Z)-2-[(2'R,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxospiro[1-benzofuran-3,3'-2H-1-benzofuran]-4-yl]ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one?
The IUPAC name of (2'S,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-4-[(Z)-2-[(2'R,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxospiro[1-benzofuran-3,3'-2H-1-benzofuran]-4-yl]ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one (CID 177495147) is (2'S,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-4-[(Z)-2-[(2'R,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxospiro[1-benzofuran-3,3'-2H-1-benzofuran]-4-yl]ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one.
What is the SMILES notation for (2'S,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-4-[(Z)-2-[(2'R,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxospiro[1-benzofuran-3,3'-2H-1-benzofuran]-4-yl]ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one?
The canonical SMILES for (2'S,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-4-[(Z)-2-[(2'R,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxospiro[1-benzofuran-3,3'-2H-1-benzofuran]-4-yl]ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one is O=C1Oc2cc(O)cc(/C=C\c3cc(O)cc4c3[C@]3(C(=O)O4)c4c(O)cc(O)cc4O[C@H]3c3ccc(O)cc3)c2[C@@]12c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1.
What is the InChIKey of (2'S,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-4-[(Z)-2-[(2'R,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxospiro[1-benzofuran-3,3'-2H-1-benzofuran]-4-yl]ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one?
The InChIKey is DKIDVUDZXDDIGP-RMIKAPGQSA-N. The full InChI is InChI=1S/C44H28O14/c45-23-7-3-19(4-8-23)39-43(37-29(51)13-27(49)17-33(37)55-39)35-21(11-25(47)15-31(35)57-41(43)53)1-2-22-12-26(48)16-32-36(22)44(42(54)58-32)38-30(52)14-28(50)18-34(38)56-40(44)20-5-9-24(46)10-6-20/h1-18,39-40,45-52H/b2-1-/t39-,40+,43-,44-/m0/s1.
What are the key properties of (2'S,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-4-[(Z)-2-[(2'R,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxospiro[1-benzofuran-3,3'-2H-1-benzofuran]-4-yl]ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one?
(2'S,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-4-[(Z)-2-[(2'R,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxospiro[1-benzofuran-3,3'-2H-1-benzofuran]-4-yl]ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one has a molecular weight of 780.69 g/mol, XLogP of 6.18, 4 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-4-[(Z)-2-[(2'R,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxospiro[1-benzofuran-3,3'-2H-1-benzofuran]-4-yl]ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one is sourced from PubChem (CID 177495147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).