methyl 4-chloro-4'-hydroxy-7'-methoxy-9',10-bis(methylsulfonyloxy)-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate

C28H21ClO16S2 — CID 10078531

IUPACmethyl 4-chloro-4'-hydroxy-7'-methoxy-9',10-bis(methylsulfonyloxy)-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate
SMILESCOC(=O)c1cc2cc3c(c(OS(C)(=O)=O)c2c(=O)o1)OC1(Cc2c(O)c4c(c(OS(C)(=O)=O)c2O1)C(=O)C(OC)=CC4=O)CC3Cl
InChIInChI=1S/C28H21ClO16S2/c1-39-15-7-14(30)18-19(21(15)32)25(45-47(4,37)38)23-12(20(18)31)8-28(43-23)9-13(29)11-5-10-6-16(26(33)40-2)41-27(34)17(10)24(22(11)42-28)44-46(3,35)36/h5-7,13,31H,8-9H2,1-4H3
InChIKeyXGCUOOFLNQKCJC-UHFFFAOYSA-N
MW713.05 g/mol
LogP2.27
Rot. Bonds6

About methyl 4-chloro-4'-hydroxy-7'-methoxy-9',10-bis(methylsulfonyloxy)-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate

methyl 4-chloro-4'-hydroxy-7'-methoxy-9',10-bis(methylsulfonyloxy)-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate (PubChem CID 10078531) has the molecular formula C28H21ClO16S2 and a molecular weight of 713.05 g/mol. Its IUPAC name is methyl 4-chloro-4'-hydroxy-7'-methoxy-9',10-bis(methylsulfonyloxy)-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-4'-hydroxy-7'-methoxy-9',10-bis(methylsulfonyloxy)-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate
PubChem CID10078531
Molecular FormulaC28H21ClO16S2
Molecular Weight713.05 g/mol
Exact Mass712.00
IUPAC Namemethyl 4-chloro-4'-hydroxy-7'-methoxy-9',10-bis(methylsulfonyloxy)-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate
SMILESCOC(=O)c1cc2cc3c(c(OS(C)(=O)=O)c2c(=O)o1)OC1(Cc2c(O)c4c(c(OS(C)(=O)=O)c2O1)C(=O)C(OC)=CC4=O)CC3Cl
InChIInChI=1S/C28H21ClO16S2/c1-39-15-7-14(30)18-19(21(15)32)25(45-47(4,37)38)23-12(20(18)31)8-28(43-23)9-13(29)11-5-10-6-16(26(33)40-2)41-27(34)17(10)24(22(11)42-28)44-46(3,35)36/h5-7,13,31H,8-9H2,1-4H3
InChIKeyXGCUOOFLNQKCJC-UHFFFAOYSA-N
XLogP2.27
TPSA225.31 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.05
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 4-chloro-4'-hydroxy-7'-methoxy-9',10-bis(methylsulfonyloxy)-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-4'-hydroxy-7'-methoxy-9',10-bis(methylsulfonyloxy)-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate?
The IUPAC name of methyl 4-chloro-4'-hydroxy-7'-methoxy-9',10-bis(methylsulfonyloxy)-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate (CID 10078531) is methyl 4-chloro-4'-hydroxy-7'-methoxy-9',10-bis(methylsulfonyloxy)-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate.
What is the SMILES notation for methyl 4-chloro-4'-hydroxy-7'-methoxy-9',10-bis(methylsulfonyloxy)-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate?
The canonical SMILES for methyl 4-chloro-4'-hydroxy-7'-methoxy-9',10-bis(methylsulfonyloxy)-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate is COC(=O)c1cc2cc3c(c(OS(C)(=O)=O)c2c(=O)o1)OC1(Cc2c(O)c4c(c(OS(C)(=O)=O)c2O1)C(=O)C(OC)=CC4=O)CC3Cl.
What is the InChIKey of methyl 4-chloro-4'-hydroxy-7'-methoxy-9',10-bis(methylsulfonyloxy)-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate?
The InChIKey is XGCUOOFLNQKCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClO16S2/c1-39-15-7-14(30)18-19(21(15)32)25(45-47(4,37)38)23-12(20(18)31)8-28(43-23)9-13(29)11-5-10-6-16(26(33)40-2)41-27(34)17(10)24(22(11)42-28)44-46(3,35)36/h5-7,13,31H,8-9H2,1-4H3.
What are the key properties of methyl 4-chloro-4'-hydroxy-7'-methoxy-9',10-bis(methylsulfonyloxy)-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate?
methyl 4-chloro-4'-hydroxy-7'-methoxy-9',10-bis(methylsulfonyloxy)-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate has a molecular weight of 713.05 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-4'-hydroxy-7'-methoxy-9',10-bis(methylsulfonyloxy)-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate is sourced from PubChem (CID 10078531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).