[(1R,2R,4R,7S,9S,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] acetate

C24H34O6 — CID 56662973

IUPAC[(1R,2R,4R,7S,9S,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@H]3O[C@]3(C)CC[C@H]3[C@H](/C=C(\C)C(=O)[C@@]2(OC(C)=O)C[C@@H]1C)C3(C)C
InChIInChI=1S/C24H34O6/c1-12-10-17-16(22(17,5)6)8-9-23(7)21(30-23)18-19(28-14(3)25)13(2)11-24(18,20(12)27)29-15(4)26/h10,13,16-19,21H,8-9,11H2,1-7H3/b12-10+/t13-,16-,17-,18+,19-,21+,23+,24+/m0/s1
InChIKeyJWKHZEAVVLNPDQ-QADVYASGSA-N
MW418.53 g/mol
LogP3.61
Rot. Bonds2

About [(1R,2R,4R,7S,9S,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] acetate

[(1R,2R,4R,7S,9S,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] acetate (PubChem CID 56662973) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is [(1R,2R,4R,7S,9S,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4R,7S,9S,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] acetate
PubChem CID56662973
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name[(1R,2R,4R,7S,9S,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@H]3O[C@]3(C)CC[C@H]3[C@H](/C=C(\C)C(=O)[C@@]2(OC(C)=O)C[C@@H]1C)C3(C)C
InChIInChI=1S/C24H34O6/c1-12-10-17-16(22(17,5)6)8-9-23(7)21(30-23)18-19(28-14(3)25)13(2)11-24(18,20(12)27)29-15(4)26/h10,13,16-19,21H,8-9,11H2,1-7H3/b12-10+/t13-,16-,17-,18+,19-,21+,23+,24+/m0/s1
InChIKeyJWKHZEAVVLNPDQ-QADVYASGSA-N
XLogP3.61
TPSA82.20 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 ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,4R,7S,9S,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,7S,9S,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] acetate?
The IUPAC name of [(1R,2R,4R,7S,9S,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] acetate (CID 56662973) is [(1R,2R,4R,7S,9S,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] acetate.
What is the SMILES notation for [(1R,2R,4R,7S,9S,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] acetate?
The canonical SMILES for [(1R,2R,4R,7S,9S,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] acetate is CC(=O)O[C@@H]1[C@@H]2[C@H]3O[C@]3(C)CC[C@H]3[C@H](/C=C(\C)C(=O)[C@@]2(OC(C)=O)C[C@@H]1C)C3(C)C.
What is the InChIKey of [(1R,2R,4R,7S,9S,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] acetate?
The InChIKey is JWKHZEAVVLNPDQ-QADVYASGSA-N. The full InChI is InChI=1S/C24H34O6/c1-12-10-17-16(22(17,5)6)8-9-23(7)21(30-23)18-19(28-14(3)25)13(2)11-24(18,20(12)27)29-15(4)26/h10,13,16-19,21H,8-9,11H2,1-7H3/b12-10+/t13-,16-,17-,18+,19-,21+,23+,24+/m0/s1.
What are the key properties of [(1R,2R,4R,7S,9S,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] acetate?
[(1R,2R,4R,7S,9S,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] acetate has a molecular weight of 418.53 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,7S,9S,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] acetate is sourced from PubChem (CID 56662973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).