[(1R,3R,6Z,8S,9E,15R)-15-acetyloxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate

C24H32O5 — CID 71741070

IUPAC[(1R,3R,6Z,8S,9E,15R)-15-acetyloxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate
SMILESCC(=O)O[C@H]1/C=C\C(C)(C)CC2=C(C)[C@@H](OC(C)=O)[C@]3(C[C@@H](C)C=C3/C=C\1C)O2
InChIInChI=1S/C24H32O5/c1-14-10-19-11-15(2)20(27-17(4)25)8-9-23(6,7)13-21-16(3)22(28-18(5)26)24(19,12-14)29-21/h8-11,14,20,22H,12-13H2,1-7H3/b9-8-,15-11-/t14-,20-,22+,24+/m0/s1
InChIKeyBMGXMFMQTBCDGL-GDCKBDKBSA-N
MW400.52 g/mol
LogP4.79
Rot. Bonds2

About [(1R,3R,6Z,8S,9E,15R)-15-acetyloxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate

[(1R,3R,6Z,8S,9E,15R)-15-acetyloxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate (PubChem CID 71741070) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is [(1R,3R,6Z,8S,9E,15R)-15-acetyloxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,6Z,8S,9E,15R)-15-acetyloxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate
PubChem CID71741070
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name[(1R,3R,6Z,8S,9E,15R)-15-acetyloxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate
SMILESCC(=O)O[C@H]1/C=C\C(C)(C)CC2=C(C)[C@@H](OC(C)=O)[C@]3(C[C@@H](C)C=C3/C=C\1C)O2
InChIInChI=1S/C24H32O5/c1-14-10-19-11-15(2)20(27-17(4)25)8-9-23(6,7)13-21-16(3)22(28-18(5)26)24(19,12-14)29-21/h8-11,14,20,22H,12-13H2,1-7H3/b9-8-,15-11-/t14-,20-,22+,24+/m0/s1
InChIKeyBMGXMFMQTBCDGL-GDCKBDKBSA-N
XLogP4.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,3R,6Z,8S,9E,15R)-15-acetyloxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,6Z,8S,9E,15R)-15-acetyloxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate?
The IUPAC name of [(1R,3R,6Z,8S,9E,15R)-15-acetyloxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate (CID 71741070) is [(1R,3R,6Z,8S,9E,15R)-15-acetyloxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate.
What is the SMILES notation for [(1R,3R,6Z,8S,9E,15R)-15-acetyloxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate?
The canonical SMILES for [(1R,3R,6Z,8S,9E,15R)-15-acetyloxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate is CC(=O)O[C@H]1/C=C\C(C)(C)CC2=C(C)[C@@H](OC(C)=O)[C@]3(C[C@@H](C)C=C3/C=C\1C)O2.
What is the InChIKey of [(1R,3R,6Z,8S,9E,15R)-15-acetyloxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate?
The InChIKey is BMGXMFMQTBCDGL-GDCKBDKBSA-N. The full InChI is InChI=1S/C24H32O5/c1-14-10-19-11-15(2)20(27-17(4)25)8-9-23(6,7)13-21-16(3)22(28-18(5)26)24(19,12-14)29-21/h8-11,14,20,22H,12-13H2,1-7H3/b9-8-,15-11-/t14-,20-,22+,24+/m0/s1.
What are the key properties of [(1R,3R,6Z,8S,9E,15R)-15-acetyloxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate?
[(1R,3R,6Z,8S,9E,15R)-15-acetyloxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate has a molecular weight of 400.52 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,6Z,8S,9E,15R)-15-acetyloxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate is sourced from PubChem (CID 71741070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).