methyl (1'S,5'S,6'R,9'S,10'S)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carboxylate

C24H32O6 — CID 54411971

IUPACmethyl (1'S,5'S,6'R,9'S,10'S)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carboxylate
SMILESCOC(=O)[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC45CC6(CC[C@]4(O5)C3=CC[C@@]21C)OCCO6
InChIInChI=1S/C24H32O6/c1-15(25)23(19(26)27-3)9-6-17-16-4-8-21-14-22(28-12-13-29-22)10-11-24(21,30-21)18(16)5-7-20(17,23)2/h5,16-17H,4,6-14H2,1-3H3/t16-,17-,20-,21?,23+,24-/m0/s1
InChIKeyVUTUGVAYSJYNMF-LRUPASGQSA-N
MW416.51 g/mol
LogP3.33
Rot. Bonds2

About methyl (1'S,5'S,6'R,9'S,10'S)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carboxylate

methyl (1'S,5'S,6'R,9'S,10'S)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carboxylate (PubChem CID 54411971) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is methyl (1'S,5'S,6'R,9'S,10'S)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carboxylate.

Molecular Properties

Compound Namemethyl (1'S,5'S,6'R,9'S,10'S)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carboxylate
PubChem CID54411971
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Namemethyl (1'S,5'S,6'R,9'S,10'S)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carboxylate
SMILESCOC(=O)[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC45CC6(CC[C@]4(O5)C3=CC[C@@]21C)OCCO6
InChIInChI=1S/C24H32O6/c1-15(25)23(19(26)27-3)9-6-17-16-4-8-21-14-22(28-12-13-29-22)10-11-24(21,30-21)18(16)5-7-20(17,23)2/h5,16-17H,4,6-14H2,1-3H3/t16-,17-,20-,21?,23+,24-/m0/s1
InChIKeyVUTUGVAYSJYNMF-LRUPASGQSA-N
XLogP3.33
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1'S,5'S,6'R,9'S,10'S)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1'S,5'S,6'R,9'S,10'S)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carboxylate?
The IUPAC name of methyl (1'S,5'S,6'R,9'S,10'S)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carboxylate (CID 54411971) is methyl (1'S,5'S,6'R,9'S,10'S)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carboxylate.
What is the SMILES notation for methyl (1'S,5'S,6'R,9'S,10'S)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carboxylate?
The canonical SMILES for methyl (1'S,5'S,6'R,9'S,10'S)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carboxylate is COC(=O)[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC45CC6(CC[C@]4(O5)C3=CC[C@@]21C)OCCO6.
What is the InChIKey of methyl (1'S,5'S,6'R,9'S,10'S)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carboxylate?
The InChIKey is VUTUGVAYSJYNMF-LRUPASGQSA-N. The full InChI is InChI=1S/C24H32O6/c1-15(25)23(19(26)27-3)9-6-17-16-4-8-21-14-22(28-12-13-29-22)10-11-24(21,30-21)18(16)5-7-20(17,23)2/h5,16-17H,4,6-14H2,1-3H3/t16-,17-,20-,21?,23+,24-/m0/s1.
What are the key properties of methyl (1'S,5'S,6'R,9'S,10'S)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carboxylate?
methyl (1'S,5'S,6'R,9'S,10'S)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carboxylate has a molecular weight of 416.51 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'S,5'S,6'R,9'S,10'S)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carboxylate is sourced from PubChem (CID 54411971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).