(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

C45H30O15 — CID 162898777

IUPAC(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
SMILESCOc1c(O)cc(C=Cc2cc(O)cc3c2[C@@]2(C(=O)O3)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)c2c1OC(=O)[C@@]21c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C45H30O15/c1-56-38-30(53)13-22(35-39(38)60-43(55)45(35)37-29(52)15-27(50)18-33(37)58-41(45)20-6-10-24(47)11-7-20)3-2-21-12-25(48)16-31-34(21)44(42(54)59-31)36-28(51)14-26(49)17-32(36)57-40(44)19-4-8-23(46)9-5-19/h2-18,40-41,46-53H,1H3/t40-,41-,44-,45-/m1/s1
InChIKeyGOKWLJPUFBDARA-WBGRZDNMSA-N
MW810.72 g/mol
LogP6.19
Rot. Bonds5

About (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

(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 (PubChem CID 162898777) has the molecular formula C45H30O15 and a molecular weight of 810.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162898777
Molecular FormulaC45H30O15
Molecular Weight810.72 g/mol
Exact Mass810.16
IUPAC Name(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
SMILESCOc1c(O)cc(C=Cc2cc(O)cc3c2[C@@]2(C(=O)O3)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)c2c1OC(=O)[C@@]21c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C45H30O15/c1-56-38-30(53)13-22(35-39(38)60-43(55)45(35)37-29(52)15-27(50)18-33(37)58-41(45)20-6-10-24(47)11-7-20)3-2-21-12-25(48)16-31-34(21)44(42(54)59-31)36-28(51)14-26(49)17-32(36)57-40(44)19-4-8-23(46)9-5-19/h2-18,40-41,46-53H,1H3/t40-,41-,44-,45-/m1/s1
InChIKeyGOKWLJPUFBDARA-WBGRZDNMSA-N
XLogP6.19
TPSA242.13 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500810.72
LogP ≤ 56.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c(O)cc(C=Cc2cc(O)cc3c2[C@@]2(C(=O)O3)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)c2c1OC(=O)[C@@]21c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1.
What is the InChIKey of (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?
The InChIKey is GOKWLJPUFBDARA-WBGRZDNMSA-N. The full InChI is InChI=1S/C45H30O15/c1-56-38-30(53)13-22(35-39(38)60-43(55)45(35)37-29(52)15-27(50)18-33(37)58-41(45)20-6-10-24(47)11-7-20)3-2-21-12-25(48)16-31-34(21)44(42(54)59-31)36-28(51)14-26(49)17-32(36)57-40(44)19-4-8-23(46)9-5-19/h2-18,40-41,46-53H,1H3/t40-,41-,44-,45-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 810.72 g/mol, XLogP of 6.19, 5 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162898777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).