methyl (7R,8R,12R,16R)-8-methyl-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7-carboxylate

C21H26O7 — CID 90661840

IUPACmethyl (7R,8R,12R,16R)-8-methyl-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CCC(=O)C1C1C(=C[C@H]2C)O[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C21H26O7/c1-11-10-13-15(16-12(22)6-7-14(23)21(11,16)19(24)25-2)17-18(26-13)28-20(27-17)8-4-3-5-9-20/h10-11,15-18H,3-9H2,1-2H3/t11-,15?,16?,17-,18-,21+/m1/s1
InChIKeyWKIWXIYYKPWPBT-BGIYLHJFSA-N
MW390.43 g/mol
LogP2.28
Rot. Bonds1

About methyl (7R,8R,12R,16R)-8-methyl-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7-carboxylate

methyl (7R,8R,12R,16R)-8-methyl-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7-carboxylate (PubChem CID 90661840) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is methyl (7R,8R,12R,16R)-8-methyl-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7-carboxylate.

Molecular Properties

Compound Namemethyl (7R,8R,12R,16R)-8-methyl-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7-carboxylate
PubChem CID90661840
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Namemethyl (7R,8R,12R,16R)-8-methyl-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CCC(=O)C1C1C(=C[C@H]2C)O[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C21H26O7/c1-11-10-13-15(16-12(22)6-7-14(23)21(11,16)19(24)25-2)17-18(26-13)28-20(27-17)8-4-3-5-9-20/h10-11,15-18H,3-9H2,1-2H3/t11-,15?,16?,17-,18-,21+/m1/s1
InChIKeyWKIWXIYYKPWPBT-BGIYLHJFSA-N
XLogP2.28
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (7R,8R,12R,16R)-8-methyl-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7R,8R,12R,16R)-8-methyl-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7-carboxylate?
The IUPAC name of methyl (7R,8R,12R,16R)-8-methyl-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7-carboxylate (CID 90661840) is methyl (7R,8R,12R,16R)-8-methyl-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7-carboxylate.
What is the SMILES notation for methyl (7R,8R,12R,16R)-8-methyl-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7-carboxylate?
The canonical SMILES for methyl (7R,8R,12R,16R)-8-methyl-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7-carboxylate is COC(=O)[C@@]12C(=O)CCC(=O)C1C1C(=C[C@H]2C)O[C@@H]2OC3(CCCCC3)O[C@H]12.
What is the InChIKey of methyl (7R,8R,12R,16R)-8-methyl-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7-carboxylate?
The InChIKey is WKIWXIYYKPWPBT-BGIYLHJFSA-N. The full InChI is InChI=1S/C21H26O7/c1-11-10-13-15(16-12(22)6-7-14(23)21(11,16)19(24)25-2)17-18(26-13)28-20(27-17)8-4-3-5-9-20/h10-11,15-18H,3-9H2,1-2H3/t11-,15?,16?,17-,18-,21+/m1/s1.
What are the key properties of methyl (7R,8R,12R,16R)-8-methyl-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7-carboxylate?
methyl (7R,8R,12R,16R)-8-methyl-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7-carboxylate has a molecular weight of 390.43 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R,8R,12R,16R)-8-methyl-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-9-ene-14,1'-cyclohexane]-7-carboxylate is sourced from PubChem (CID 90661840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).