methyl (2S,4aS,7R,7aS)-2-(4-methoxyphenyl)-5',6-dioxospiro[4,4a-dihydrofuro[3,2-d][1,3]dioxine-7,2'-furan]-7a-carboxylate

C18H16O9 — CID 11003316

IUPACmethyl (2S,4aS,7R,7aS)-2-(4-methoxyphenyl)-5',6-dioxospiro[4,4a-dihydrofuro[3,2-d][1,3]dioxine-7,2'-furan]-7a-carboxylate
SMILESCOC(=O)[C@]12O[C@@H](c3ccc(OC)cc3)OC[C@@H]1OC(=O)[C@@]21C=CC(=O)O1
InChIInChI=1S/C18H16O9/c1-22-11-5-3-10(4-6-11)14-24-9-12-18(27-14,16(21)23-2)17(15(20)25-12)8-7-13(19)26-17/h3-8,12,14H,9H2,1-2H3/t12-,14-,17-,18+/m0/s1
InChIKeyZTHWQIYYVDABAF-CSBKYJRVSA-N
MW376.32 g/mol
LogP0.43
Rot. Bonds3

About methyl (2S,4aS,7R,7aS)-2-(4-methoxyphenyl)-5',6-dioxospiro[4,4a-dihydrofuro[3,2-d][1,3]dioxine-7,2'-furan]-7a-carboxylate

methyl (2S,4aS,7R,7aS)-2-(4-methoxyphenyl)-5',6-dioxospiro[4,4a-dihydrofuro[3,2-d][1,3]dioxine-7,2'-furan]-7a-carboxylate (PubChem CID 11003316) has the molecular formula C18H16O9 and a molecular weight of 376.32 g/mol. Its IUPAC name is methyl (2S,4aS,7R,7aS)-2-(4-methoxyphenyl)-5',6-dioxospiro[4,4a-dihydrofuro[3,2-d][1,3]dioxine-7,2'-furan]-7a-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4aS,7R,7aS)-2-(4-methoxyphenyl)-5',6-dioxospiro[4,4a-dihydrofuro[3,2-d][1,3]dioxine-7,2'-furan]-7a-carboxylate
PubChem CID11003316
Molecular FormulaC18H16O9
Molecular Weight376.32 g/mol
Exact Mass376.08
IUPAC Namemethyl (2S,4aS,7R,7aS)-2-(4-methoxyphenyl)-5',6-dioxospiro[4,4a-dihydrofuro[3,2-d][1,3]dioxine-7,2'-furan]-7a-carboxylate
SMILESCOC(=O)[C@]12O[C@@H](c3ccc(OC)cc3)OC[C@@H]1OC(=O)[C@@]21C=CC(=O)O1
InChIInChI=1S/C18H16O9/c1-22-11-5-3-10(4-6-11)14-24-9-12-18(27-14,16(21)23-2)17(15(20)25-12)8-7-13(19)26-17/h3-8,12,14H,9H2,1-2H3/t12-,14-,17-,18+/m0/s1
InChIKeyZTHWQIYYVDABAF-CSBKYJRVSA-N
XLogP0.43
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S,4aS,7R,7aS)-2-(4-methoxyphenyl)-5',6-dioxospiro[4,4a-dihydrofuro[3,2-d][1,3]dioxine-7,2'-furan]-7a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aS,7R,7aS)-2-(4-methoxyphenyl)-5',6-dioxospiro[4,4a-dihydrofuro[3,2-d][1,3]dioxine-7,2'-furan]-7a-carboxylate?
The IUPAC name of methyl (2S,4aS,7R,7aS)-2-(4-methoxyphenyl)-5',6-dioxospiro[4,4a-dihydrofuro[3,2-d][1,3]dioxine-7,2'-furan]-7a-carboxylate (CID 11003316) is methyl (2S,4aS,7R,7aS)-2-(4-methoxyphenyl)-5',6-dioxospiro[4,4a-dihydrofuro[3,2-d][1,3]dioxine-7,2'-furan]-7a-carboxylate.
What is the SMILES notation for methyl (2S,4aS,7R,7aS)-2-(4-methoxyphenyl)-5',6-dioxospiro[4,4a-dihydrofuro[3,2-d][1,3]dioxine-7,2'-furan]-7a-carboxylate?
The canonical SMILES for methyl (2S,4aS,7R,7aS)-2-(4-methoxyphenyl)-5',6-dioxospiro[4,4a-dihydrofuro[3,2-d][1,3]dioxine-7,2'-furan]-7a-carboxylate is COC(=O)[C@]12O[C@@H](c3ccc(OC)cc3)OC[C@@H]1OC(=O)[C@@]21C=CC(=O)O1.
What is the InChIKey of methyl (2S,4aS,7R,7aS)-2-(4-methoxyphenyl)-5',6-dioxospiro[4,4a-dihydrofuro[3,2-d][1,3]dioxine-7,2'-furan]-7a-carboxylate?
The InChIKey is ZTHWQIYYVDABAF-CSBKYJRVSA-N. The full InChI is InChI=1S/C18H16O9/c1-22-11-5-3-10(4-6-11)14-24-9-12-18(27-14,16(21)23-2)17(15(20)25-12)8-7-13(19)26-17/h3-8,12,14H,9H2,1-2H3/t12-,14-,17-,18+/m0/s1.
What are the key properties of methyl (2S,4aS,7R,7aS)-2-(4-methoxyphenyl)-5',6-dioxospiro[4,4a-dihydrofuro[3,2-d][1,3]dioxine-7,2'-furan]-7a-carboxylate?
methyl (2S,4aS,7R,7aS)-2-(4-methoxyphenyl)-5',6-dioxospiro[4,4a-dihydrofuro[3,2-d][1,3]dioxine-7,2'-furan]-7a-carboxylate has a molecular weight of 376.32 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aS,7R,7aS)-2-(4-methoxyphenyl)-5',6-dioxospiro[4,4a-dihydrofuro[3,2-d][1,3]dioxine-7,2'-furan]-7a-carboxylate is sourced from PubChem (CID 11003316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).