[(1S,3S,4S,5R,6R,10S,12R,13S,14S)-6-acetyloxy-3,11,11,14-tetramethyl-7-methylidene-15-oxo-16-oxatetracyclo[11.2.1.01,5.010,12]hexadecan-4-yl] acetate

C24H34O6 — CID 118737222

IUPAC[(1S,3S,4S,5R,6R,10S,12R,13S,14S)-6-acetyloxy-3,11,11,14-tetramethyl-7-methylidene-15-oxo-16-oxatetracyclo[11.2.1.01,5.010,12]hexadecan-4-yl] acetate
SMILESC=C1CC[C@H]2[C@@H]([C@@H]3O[C@]4(C[C@H](C)[C@H](OC(C)=O)[C@@H]4[C@H]1OC(C)=O)C(=O)[C@H]3C)C2(C)C
InChIInChI=1S/C24H34O6/c1-11-8-9-16-17(23(16,6)7)21-13(3)22(27)24(30-21)10-12(2)20(29-15(5)26)18(24)19(11)28-14(4)25/h12-13,16-21H,1,8-10H2,2-7H3/t12-,13-,16-,17-,18-,19-,20-,21+,24-/m0/s1
InChIKeyFYOOSCHMWUGTQG-CUNPXZAYSA-N
MW418.53 g/mol
LogP3.47
Rot. Bonds2

About [(1S,3S,4S,5R,6R,10S,12R,13S,14S)-6-acetyloxy-3,11,11,14-tetramethyl-7-methylidene-15-oxo-16-oxatetracyclo[11.2.1.01,5.010,12]hexadecan-4-yl] acetate

[(1S,3S,4S,5R,6R,10S,12R,13S,14S)-6-acetyloxy-3,11,11,14-tetramethyl-7-methylidene-15-oxo-16-oxatetracyclo[11.2.1.01,5.010,12]hexadecan-4-yl] acetate (PubChem CID 118737222) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is [(1S,3S,4S,5R,6R,10S,12R,13S,14S)-6-acetyloxy-3,11,11,14-tetramethyl-7-methylidene-15-oxo-16-oxatetracyclo[11.2.1.01,5.010,12]hexadecan-4-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,4S,5R,6R,10S,12R,13S,14S)-6-acetyloxy-3,11,11,14-tetramethyl-7-methylidene-15-oxo-16-oxatetracyclo[11.2.1.01,5.010,12]hexadecan-4-yl] acetate
PubChem CID118737222
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name[(1S,3S,4S,5R,6R,10S,12R,13S,14S)-6-acetyloxy-3,11,11,14-tetramethyl-7-methylidene-15-oxo-16-oxatetracyclo[11.2.1.01,5.010,12]hexadecan-4-yl] acetate
SMILESC=C1CC[C@H]2[C@@H]([C@@H]3O[C@]4(C[C@H](C)[C@H](OC(C)=O)[C@@H]4[C@H]1OC(C)=O)C(=O)[C@H]3C)C2(C)C
InChIInChI=1S/C24H34O6/c1-11-8-9-16-17(23(16,6)7)21-13(3)22(27)24(30-21)10-12(2)20(29-15(5)26)18(24)19(11)28-14(4)25/h12-13,16-21H,1,8-10H2,2-7H3/t12-,13-,16-,17-,18-,19-,20-,21+,24-/m0/s1
InChIKeyFYOOSCHMWUGTQG-CUNPXZAYSA-N
XLogP3.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,3S,4S,5R,6R,10S,12R,13S,14S)-6-acetyloxy-3,11,11,14-tetramethyl-7-methylidene-15-oxo-16-oxatetracyclo[11.2.1.01,5.010,12]hexadecan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S,5R,6R,10S,12R,13S,14S)-6-acetyloxy-3,11,11,14-tetramethyl-7-methylidene-15-oxo-16-oxatetracyclo[11.2.1.01,5.010,12]hexadecan-4-yl] acetate?
The IUPAC name of [(1S,3S,4S,5R,6R,10S,12R,13S,14S)-6-acetyloxy-3,11,11,14-tetramethyl-7-methylidene-15-oxo-16-oxatetracyclo[11.2.1.01,5.010,12]hexadecan-4-yl] acetate (CID 118737222) is [(1S,3S,4S,5R,6R,10S,12R,13S,14S)-6-acetyloxy-3,11,11,14-tetramethyl-7-methylidene-15-oxo-16-oxatetracyclo[11.2.1.01,5.010,12]hexadecan-4-yl] acetate.
What is the SMILES notation for [(1S,3S,4S,5R,6R,10S,12R,13S,14S)-6-acetyloxy-3,11,11,14-tetramethyl-7-methylidene-15-oxo-16-oxatetracyclo[11.2.1.01,5.010,12]hexadecan-4-yl] acetate?
The canonical SMILES for [(1S,3S,4S,5R,6R,10S,12R,13S,14S)-6-acetyloxy-3,11,11,14-tetramethyl-7-methylidene-15-oxo-16-oxatetracyclo[11.2.1.01,5.010,12]hexadecan-4-yl] acetate is C=C1CC[C@H]2[C@@H]([C@@H]3O[C@]4(C[C@H](C)[C@H](OC(C)=O)[C@@H]4[C@H]1OC(C)=O)C(=O)[C@H]3C)C2(C)C.
What is the InChIKey of [(1S,3S,4S,5R,6R,10S,12R,13S,14S)-6-acetyloxy-3,11,11,14-tetramethyl-7-methylidene-15-oxo-16-oxatetracyclo[11.2.1.01,5.010,12]hexadecan-4-yl] acetate?
The InChIKey is FYOOSCHMWUGTQG-CUNPXZAYSA-N. The full InChI is InChI=1S/C24H34O6/c1-11-8-9-16-17(23(16,6)7)21-13(3)22(27)24(30-21)10-12(2)20(29-15(5)26)18(24)19(11)28-14(4)25/h12-13,16-21H,1,8-10H2,2-7H3/t12-,13-,16-,17-,18-,19-,20-,21+,24-/m0/s1.
What are the key properties of [(1S,3S,4S,5R,6R,10S,12R,13S,14S)-6-acetyloxy-3,11,11,14-tetramethyl-7-methylidene-15-oxo-16-oxatetracyclo[11.2.1.01,5.010,12]hexadecan-4-yl] acetate?
[(1S,3S,4S,5R,6R,10S,12R,13S,14S)-6-acetyloxy-3,11,11,14-tetramethyl-7-methylidene-15-oxo-16-oxatetracyclo[11.2.1.01,5.010,12]hexadecan-4-yl] acetate has a molecular weight of 418.53 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S,5R,6R,10S,12R,13S,14S)-6-acetyloxy-3,11,11,14-tetramethyl-7-methylidene-15-oxo-16-oxatetracyclo[11.2.1.01,5.010,12]hexadecan-4-yl] acetate is sourced from PubChem (CID 118737222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).