[(2R)-4',8',9',10-tetraacetyloxy-7'-methoxy-7-methyl-3',9-dioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-benzo[f][1]benzofuran]-5'-yl] acetate

C35H28O16 — CID 169491825

IUPAC[(2R)-4',8',9',10-tetraacetyloxy-7'-methoxy-7-methyl-3',9-dioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-benzo[f][1]benzofuran]-5'-yl] acetate
SMILESCOc1cc(OC(C)=O)c2c(OC(C)=O)c3c(c(OC(C)=O)c2c1OC(C)=O)O[C@]1(CCc2cc4cc(C)oc(=O)c4c(OC(C)=O)c2O1)C3=O
InChIInChI=1S/C35H28O16/c1-13-10-20-11-19-8-9-35(50-27(19)30(48-17(5)39)23(20)34(42)44-13)33(41)26-29(47-16(4)38)24-21(45-14(2)36)12-22(43-7)28(46-15(3)37)25(24)31(32(26)51-35)49-18(6)40/h10-12H,8-9H2,1-7H3/t35-/m1/s1
InChIKeySJWBAJYOWROTDC-PGUFJCEWSA-N
MW704.59 g/mol
LogP4.19
Rot. Bonds6

About [(2R)-4',8',9',10-tetraacetyloxy-7'-methoxy-7-methyl-3',9-dioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-benzo[f][1]benzofuran]-5'-yl] acetate

[(2R)-4',8',9',10-tetraacetyloxy-7'-methoxy-7-methyl-3',9-dioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-benzo[f][1]benzofuran]-5'-yl] acetate (PubChem CID 169491825) has the molecular formula C35H28O16 and a molecular weight of 704.59 g/mol. Its IUPAC name is [(2R)-4',8',9',10-tetraacetyloxy-7'-methoxy-7-methyl-3',9-dioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-benzo[f][1]benzofuran]-5'-yl] acetate.

Molecular Properties

Compound Name[(2R)-4',8',9',10-tetraacetyloxy-7'-methoxy-7-methyl-3',9-dioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-benzo[f][1]benzofuran]-5'-yl] acetate
PubChem CID169491825
Molecular FormulaC35H28O16
Molecular Weight704.59 g/mol
Exact Mass704.14
IUPAC Name[(2R)-4',8',9',10-tetraacetyloxy-7'-methoxy-7-methyl-3',9-dioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-benzo[f][1]benzofuran]-5'-yl] acetate
SMILESCOc1cc(OC(C)=O)c2c(OC(C)=O)c3c(c(OC(C)=O)c2c1OC(C)=O)O[C@]1(CCc2cc4cc(C)oc(=O)c4c(OC(C)=O)c2O1)C3=O
InChIInChI=1S/C35H28O16/c1-13-10-20-11-19-8-9-35(50-27(19)30(48-17(5)39)23(20)34(42)44-13)33(41)26-29(47-16(4)38)24-21(45-14(2)36)12-22(43-7)28(46-15(3)37)25(24)31(32(26)51-35)49-18(6)40/h10-12H,8-9H2,1-7H3/t35-/m1/s1
InChIKeySJWBAJYOWROTDC-PGUFJCEWSA-N
XLogP4.19
TPSA206.47 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.59
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R)-4',8',9',10-tetraacetyloxy-7'-methoxy-7-methyl-3',9-dioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-benzo[f][1]benzofuran]-5'-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4',8',9',10-tetraacetyloxy-7'-methoxy-7-methyl-3',9-dioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-benzo[f][1]benzofuran]-5'-yl] acetate?
The IUPAC name of [(2R)-4',8',9',10-tetraacetyloxy-7'-methoxy-7-methyl-3',9-dioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-benzo[f][1]benzofuran]-5'-yl] acetate (CID 169491825) is [(2R)-4',8',9',10-tetraacetyloxy-7'-methoxy-7-methyl-3',9-dioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-benzo[f][1]benzofuran]-5'-yl] acetate.
What is the SMILES notation for [(2R)-4',8',9',10-tetraacetyloxy-7'-methoxy-7-methyl-3',9-dioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-benzo[f][1]benzofuran]-5'-yl] acetate?
The canonical SMILES for [(2R)-4',8',9',10-tetraacetyloxy-7'-methoxy-7-methyl-3',9-dioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-benzo[f][1]benzofuran]-5'-yl] acetate is COc1cc(OC(C)=O)c2c(OC(C)=O)c3c(c(OC(C)=O)c2c1OC(C)=O)O[C@]1(CCc2cc4cc(C)oc(=O)c4c(OC(C)=O)c2O1)C3=O.
What is the InChIKey of [(2R)-4',8',9',10-tetraacetyloxy-7'-methoxy-7-methyl-3',9-dioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-benzo[f][1]benzofuran]-5'-yl] acetate?
The InChIKey is SJWBAJYOWROTDC-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H28O16/c1-13-10-20-11-19-8-9-35(50-27(19)30(48-17(5)39)23(20)34(42)44-13)33(41)26-29(47-16(4)38)24-21(45-14(2)36)12-22(43-7)28(46-15(3)37)25(24)31(32(26)51-35)49-18(6)40/h10-12H,8-9H2,1-7H3/t35-/m1/s1.
What are the key properties of [(2R)-4',8',9',10-tetraacetyloxy-7'-methoxy-7-methyl-3',9-dioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-benzo[f][1]benzofuran]-5'-yl] acetate?
[(2R)-4',8',9',10-tetraacetyloxy-7'-methoxy-7-methyl-3',9-dioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-benzo[f][1]benzofuran]-5'-yl] acetate has a molecular weight of 704.59 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4',8',9',10-tetraacetyloxy-7'-methoxy-7-methyl-3',9-dioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-benzo[f][1]benzofuran]-5'-yl] acetate is sourced from PubChem (CID 169491825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).