methyl (1R,9S,10R)-4-methoxy-2,16-dioxo-15-oxatetracyclo[7.5.2.01,10.03,8]hexadeca-3(8),4,6-triene-9-carboxylate

C18H18O6 — CID 15854372

IUPACmethyl (1R,9S,10R)-4-methoxy-2,16-dioxo-15-oxatetracyclo[7.5.2.01,10.03,8]hexadeca-3(8),4,6-triene-9-carboxylate
SMILESCOC(=O)[C@]12C(=O)O[C@@]3(CCCC[C@H]13)C(=O)c1c(OC)cccc12
InChIInChI=1S/C18H18O6/c1-22-11-7-5-6-10-13(11)14(19)17-9-4-3-8-12(17)18(10,15(20)23-2)16(21)24-17/h5-7,12H,3-4,8-9H2,1-2H3/t12-,17+,18+/m0/s1
InChIKeyNWVWPPBKMPEQLP-JBBXEZCESA-N
MW330.34 g/mol
LogP1.79
Rot. Bonds2

About methyl (1R,9S,10R)-4-methoxy-2,16-dioxo-15-oxatetracyclo[7.5.2.01,10.03,8]hexadeca-3(8),4,6-triene-9-carboxylate

methyl (1R,9S,10R)-4-methoxy-2,16-dioxo-15-oxatetracyclo[7.5.2.01,10.03,8]hexadeca-3(8),4,6-triene-9-carboxylate (PubChem CID 15854372) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl (1R,9S,10R)-4-methoxy-2,16-dioxo-15-oxatetracyclo[7.5.2.01,10.03,8]hexadeca-3(8),4,6-triene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9S,10R)-4-methoxy-2,16-dioxo-15-oxatetracyclo[7.5.2.01,10.03,8]hexadeca-3(8),4,6-triene-9-carboxylate
PubChem CID15854372
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Namemethyl (1R,9S,10R)-4-methoxy-2,16-dioxo-15-oxatetracyclo[7.5.2.01,10.03,8]hexadeca-3(8),4,6-triene-9-carboxylate
SMILESCOC(=O)[C@]12C(=O)O[C@@]3(CCCC[C@H]13)C(=O)c1c(OC)cccc12
InChIInChI=1S/C18H18O6/c1-22-11-7-5-6-10-13(11)14(19)17-9-4-3-8-12(17)18(10,15(20)23-2)16(21)24-17/h5-7,12H,3-4,8-9H2,1-2H3/t12-,17+,18+/m0/s1
InChIKeyNWVWPPBKMPEQLP-JBBXEZCESA-N
XLogP1.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1R,9S,10R)-4-methoxy-2,16-dioxo-15-oxatetracyclo[7.5.2.01,10.03,8]hexadeca-3(8),4,6-triene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,10R)-4-methoxy-2,16-dioxo-15-oxatetracyclo[7.5.2.01,10.03,8]hexadeca-3(8),4,6-triene-9-carboxylate?
The IUPAC name of methyl (1R,9S,10R)-4-methoxy-2,16-dioxo-15-oxatetracyclo[7.5.2.01,10.03,8]hexadeca-3(8),4,6-triene-9-carboxylate (CID 15854372) is methyl (1R,9S,10R)-4-methoxy-2,16-dioxo-15-oxatetracyclo[7.5.2.01,10.03,8]hexadeca-3(8),4,6-triene-9-carboxylate.
What is the SMILES notation for methyl (1R,9S,10R)-4-methoxy-2,16-dioxo-15-oxatetracyclo[7.5.2.01,10.03,8]hexadeca-3(8),4,6-triene-9-carboxylate?
The canonical SMILES for methyl (1R,9S,10R)-4-methoxy-2,16-dioxo-15-oxatetracyclo[7.5.2.01,10.03,8]hexadeca-3(8),4,6-triene-9-carboxylate is COC(=O)[C@]12C(=O)O[C@@]3(CCCC[C@H]13)C(=O)c1c(OC)cccc12.
What is the InChIKey of methyl (1R,9S,10R)-4-methoxy-2,16-dioxo-15-oxatetracyclo[7.5.2.01,10.03,8]hexadeca-3(8),4,6-triene-9-carboxylate?
The InChIKey is NWVWPPBKMPEQLP-JBBXEZCESA-N. The full InChI is InChI=1S/C18H18O6/c1-22-11-7-5-6-10-13(11)14(19)17-9-4-3-8-12(17)18(10,15(20)23-2)16(21)24-17/h5-7,12H,3-4,8-9H2,1-2H3/t12-,17+,18+/m0/s1.
What are the key properties of methyl (1R,9S,10R)-4-methoxy-2,16-dioxo-15-oxatetracyclo[7.5.2.01,10.03,8]hexadeca-3(8),4,6-triene-9-carboxylate?
methyl (1R,9S,10R)-4-methoxy-2,16-dioxo-15-oxatetracyclo[7.5.2.01,10.03,8]hexadeca-3(8),4,6-triene-9-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S,10R)-4-methoxy-2,16-dioxo-15-oxatetracyclo[7.5.2.01,10.03,8]hexadeca-3(8),4,6-triene-9-carboxylate is sourced from PubChem (CID 15854372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).