[(1S,4S,5S,10S,12R,14S)-5-methyl-16-methylidene-8,15-dioxo-4-prop-1-en-2-yl-9-oxatetracyclo[10.2.2.01,10.05,10]hexadecan-14-yl] acetate

C22H28O5 — CID 52941017

IUPAC[(1S,4S,5S,10S,12R,14S)-5-methyl-16-methylidene-8,15-dioxo-4-prop-1-en-2-yl-9-oxatetracyclo[10.2.2.01,10.05,10]hexadecan-14-yl] acetate
SMILESC=C1C(=O)[C@]23CC[C@@H](C(=C)C)[C@]4(C)CCC(=O)O[C@@]42C[C@H]1C[C@@H]3OC(C)=O
InChIInChI=1S/C22H28O5/c1-12(2)16-6-9-21-17(26-14(4)23)10-15(13(3)19(21)25)11-22(21)20(16,5)8-7-18(24)27-22/h15-17H,1,3,6-11H2,2,4-5H3/t15-,16+,17+,20+,21-,22+/m1/s1
InChIKeyGTSBYDSLDSOPCU-RUNIHDHWSA-N
MW372.46 g/mol
LogP3.52
Rot. Bonds2

About [(1S,4S,5S,10S,12R,14S)-5-methyl-16-methylidene-8,15-dioxo-4-prop-1-en-2-yl-9-oxatetracyclo[10.2.2.01,10.05,10]hexadecan-14-yl] acetate

[(1S,4S,5S,10S,12R,14S)-5-methyl-16-methylidene-8,15-dioxo-4-prop-1-en-2-yl-9-oxatetracyclo[10.2.2.01,10.05,10]hexadecan-14-yl] acetate (PubChem CID 52941017) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is [(1S,4S,5S,10S,12R,14S)-5-methyl-16-methylidene-8,15-dioxo-4-prop-1-en-2-yl-9-oxatetracyclo[10.2.2.01,10.05,10]hexadecan-14-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,5S,10S,12R,14S)-5-methyl-16-methylidene-8,15-dioxo-4-prop-1-en-2-yl-9-oxatetracyclo[10.2.2.01,10.05,10]hexadecan-14-yl] acetate
PubChem CID52941017
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name[(1S,4S,5S,10S,12R,14S)-5-methyl-16-methylidene-8,15-dioxo-4-prop-1-en-2-yl-9-oxatetracyclo[10.2.2.01,10.05,10]hexadecan-14-yl] acetate
SMILESC=C1C(=O)[C@]23CC[C@@H](C(=C)C)[C@]4(C)CCC(=O)O[C@@]42C[C@H]1C[C@@H]3OC(C)=O
InChIInChI=1S/C22H28O5/c1-12(2)16-6-9-21-17(26-14(4)23)10-15(13(3)19(21)25)11-22(21)20(16,5)8-7-18(24)27-22/h15-17H,1,3,6-11H2,2,4-5H3/t15-,16+,17+,20+,21-,22+/m1/s1
InChIKeyGTSBYDSLDSOPCU-RUNIHDHWSA-N
XLogP3.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,10S,12R,14S)-5-methyl-16-methylidene-8,15-dioxo-4-prop-1-en-2-yl-9-oxatetracyclo[10.2.2.01,10.05,10]hexadecan-14-yl] acetate?
The IUPAC name of [(1S,4S,5S,10S,12R,14S)-5-methyl-16-methylidene-8,15-dioxo-4-prop-1-en-2-yl-9-oxatetracyclo[10.2.2.01,10.05,10]hexadecan-14-yl] acetate (CID 52941017) is [(1S,4S,5S,10S,12R,14S)-5-methyl-16-methylidene-8,15-dioxo-4-prop-1-en-2-yl-9-oxatetracyclo[10.2.2.01,10.05,10]hexadecan-14-yl] acetate.
What is the SMILES notation for [(1S,4S,5S,10S,12R,14S)-5-methyl-16-methylidene-8,15-dioxo-4-prop-1-en-2-yl-9-oxatetracyclo[10.2.2.01,10.05,10]hexadecan-14-yl] acetate?
The canonical SMILES for [(1S,4S,5S,10S,12R,14S)-5-methyl-16-methylidene-8,15-dioxo-4-prop-1-en-2-yl-9-oxatetracyclo[10.2.2.01,10.05,10]hexadecan-14-yl] acetate is C=C1C(=O)[C@]23CC[C@@H](C(=C)C)[C@]4(C)CCC(=O)O[C@@]42C[C@H]1C[C@@H]3OC(C)=O.
What is the InChIKey of [(1S,4S,5S,10S,12R,14S)-5-methyl-16-methylidene-8,15-dioxo-4-prop-1-en-2-yl-9-oxatetracyclo[10.2.2.01,10.05,10]hexadecan-14-yl] acetate?
The InChIKey is GTSBYDSLDSOPCU-RUNIHDHWSA-N. The full InChI is InChI=1S/C22H28O5/c1-12(2)16-6-9-21-17(26-14(4)23)10-15(13(3)19(21)25)11-22(21)20(16,5)8-7-18(24)27-22/h15-17H,1,3,6-11H2,2,4-5H3/t15-,16+,17+,20+,21-,22+/m1/s1.
What are the key properties of [(1S,4S,5S,10S,12R,14S)-5-methyl-16-methylidene-8,15-dioxo-4-prop-1-en-2-yl-9-oxatetracyclo[10.2.2.01,10.05,10]hexadecan-14-yl] acetate?
[(1S,4S,5S,10S,12R,14S)-5-methyl-16-methylidene-8,15-dioxo-4-prop-1-en-2-yl-9-oxatetracyclo[10.2.2.01,10.05,10]hexadecan-14-yl] acetate has a molecular weight of 372.46 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,10S,12R,14S)-5-methyl-16-methylidene-8,15-dioxo-4-prop-1-en-2-yl-9-oxatetracyclo[10.2.2.01,10.05,10]hexadecan-14-yl] acetate is sourced from PubChem (CID 52941017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).