methyl (2R,7R,8R,12R,16R)-8-(acetyloxymethyl)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-14,1'-cyclohexane]-7-carboxylate

C23H26O9 — CID 90661869

IUPACmethyl (2R,7R,8R,12R,16R)-8-(acetyloxymethyl)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-14,1'-cyclohexane]-7-carboxylate
SMILESCOC(=O)[C@@]12C(=O)C=CC(=O)[C@@H]1C1C(=C[C@H]2COC(C)=O)O[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C23H26O9/c1-12(24)29-11-13-10-15-17(18-14(25)6-7-16(26)23(13,18)21(27)28-2)19-20(30-15)32-22(31-19)8-4-3-5-9-22/h6-7,10,13,17-20H,3-5,8-9,11H2,1-2H3/t13-,17?,18+,19+,20+,23-/m0/s1
InChIKeyYNVMSYNFAFJFSE-VAXFERILSA-N
MW446.45 g/mol
LogP1.60
Rot. Bonds3

About methyl (2R,7R,8R,12R,16R)-8-(acetyloxymethyl)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-14,1'-cyclohexane]-7-carboxylate

methyl (2R,7R,8R,12R,16R)-8-(acetyloxymethyl)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-14,1'-cyclohexane]-7-carboxylate (PubChem CID 90661869) has the molecular formula C23H26O9 and a molecular weight of 446.45 g/mol. Its IUPAC name is methyl (2R,7R,8R,12R,16R)-8-(acetyloxymethyl)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-14,1'-cyclohexane]-7-carboxylate.

Molecular Properties

Compound Namemethyl (2R,7R,8R,12R,16R)-8-(acetyloxymethyl)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-14,1'-cyclohexane]-7-carboxylate
PubChem CID90661869
Molecular FormulaC23H26O9
Molecular Weight446.45 g/mol
Exact Mass446.16
IUPAC Namemethyl (2R,7R,8R,12R,16R)-8-(acetyloxymethyl)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-14,1'-cyclohexane]-7-carboxylate
SMILESCOC(=O)[C@@]12C(=O)C=CC(=O)[C@@H]1C1C(=C[C@H]2COC(C)=O)O[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C23H26O9/c1-12(24)29-11-13-10-15-17(18-14(25)6-7-16(26)23(13,18)21(27)28-2)19-20(30-15)32-22(31-19)8-4-3-5-9-22/h6-7,10,13,17-20H,3-5,8-9,11H2,1-2H3/t13-,17?,18+,19+,20+,23-/m0/s1
InChIKeyYNVMSYNFAFJFSE-VAXFERILSA-N
XLogP1.60
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2R,7R,8R,12R,16R)-8-(acetyloxymethyl)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-14,1'-cyclohexane]-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,7R,8R,12R,16R)-8-(acetyloxymethyl)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-14,1'-cyclohexane]-7-carboxylate?
The IUPAC name of methyl (2R,7R,8R,12R,16R)-8-(acetyloxymethyl)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-14,1'-cyclohexane]-7-carboxylate (CID 90661869) is methyl (2R,7R,8R,12R,16R)-8-(acetyloxymethyl)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-14,1'-cyclohexane]-7-carboxylate.
What is the SMILES notation for methyl (2R,7R,8R,12R,16R)-8-(acetyloxymethyl)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-14,1'-cyclohexane]-7-carboxylate?
The canonical SMILES for methyl (2R,7R,8R,12R,16R)-8-(acetyloxymethyl)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-14,1'-cyclohexane]-7-carboxylate is COC(=O)[C@@]12C(=O)C=CC(=O)[C@@H]1C1C(=C[C@H]2COC(C)=O)O[C@@H]2OC3(CCCCC3)O[C@H]12.
What is the InChIKey of methyl (2R,7R,8R,12R,16R)-8-(acetyloxymethyl)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-14,1'-cyclohexane]-7-carboxylate?
The InChIKey is YNVMSYNFAFJFSE-VAXFERILSA-N. The full InChI is InChI=1S/C23H26O9/c1-12(24)29-11-13-10-15-17(18-14(25)6-7-16(26)23(13,18)21(27)28-2)19-20(30-15)32-22(31-19)8-4-3-5-9-22/h6-7,10,13,17-20H,3-5,8-9,11H2,1-2H3/t13-,17?,18+,19+,20+,23-/m0/s1.
What are the key properties of methyl (2R,7R,8R,12R,16R)-8-(acetyloxymethyl)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-14,1'-cyclohexane]-7-carboxylate?
methyl (2R,7R,8R,12R,16R)-8-(acetyloxymethyl)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-14,1'-cyclohexane]-7-carboxylate has a molecular weight of 446.45 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,7R,8R,12R,16R)-8-(acetyloxymethyl)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-14,1'-cyclohexane]-7-carboxylate is sourced from PubChem (CID 90661869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).