[(1R,9R,13S,14R)-14-acetyloxy-13-tricyclo[7.4.1.02,7]tetradeca-2,4,6-trienyl] acetate

C18H22O4 — CID 10804321

IUPAC[(1R,9R,13S,14R)-14-acetyloxy-13-tricyclo[7.4.1.02,7]tetradeca-2,4,6-trienyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2CCC[C@H](OC(C)=O)[C@H]1c1ccccc1C2
InChIInChI=1S/C18H22O4/c1-11(19)21-16-9-5-7-14-10-13-6-3-4-8-15(13)17(16)18(14)22-12(2)20/h3-4,6,8,14,16-18H,5,7,9-10H2,1-2H3/t14-,16+,17-,18-/m1/s1
InChIKeyPUKLKPAVUYOCSU-BZZMCLGOSA-N
MW302.37 g/mol
LogP2.99
Rot. Bonds2

About [(1R,9R,13S,14R)-14-acetyloxy-13-tricyclo[7.4.1.02,7]tetradeca-2,4,6-trienyl] acetate

[(1R,9R,13S,14R)-14-acetyloxy-13-tricyclo[7.4.1.02,7]tetradeca-2,4,6-trienyl] acetate (PubChem CID 10804321) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is [(1R,9R,13S,14R)-14-acetyloxy-13-tricyclo[7.4.1.02,7]tetradeca-2,4,6-trienyl] acetate.

Molecular Properties

Compound Name[(1R,9R,13S,14R)-14-acetyloxy-13-tricyclo[7.4.1.02,7]tetradeca-2,4,6-trienyl] acetate
PubChem CID10804321
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name[(1R,9R,13S,14R)-14-acetyloxy-13-tricyclo[7.4.1.02,7]tetradeca-2,4,6-trienyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2CCC[C@H](OC(C)=O)[C@H]1c1ccccc1C2
InChIInChI=1S/C18H22O4/c1-11(19)21-16-9-5-7-14-10-13-6-3-4-8-15(13)17(16)18(14)22-12(2)20/h3-4,6,8,14,16-18H,5,7,9-10H2,1-2H3/t14-,16+,17-,18-/m1/s1
InChIKeyPUKLKPAVUYOCSU-BZZMCLGOSA-N
XLogP2.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,9R,13S,14R)-14-acetyloxy-13-tricyclo[7.4.1.02,7]tetradeca-2,4,6-trienyl] acetate?
The IUPAC name of [(1R,9R,13S,14R)-14-acetyloxy-13-tricyclo[7.4.1.02,7]tetradeca-2,4,6-trienyl] acetate (CID 10804321) is [(1R,9R,13S,14R)-14-acetyloxy-13-tricyclo[7.4.1.02,7]tetradeca-2,4,6-trienyl] acetate.
What is the SMILES notation for [(1R,9R,13S,14R)-14-acetyloxy-13-tricyclo[7.4.1.02,7]tetradeca-2,4,6-trienyl] acetate?
The canonical SMILES for [(1R,9R,13S,14R)-14-acetyloxy-13-tricyclo[7.4.1.02,7]tetradeca-2,4,6-trienyl] acetate is CC(=O)O[C@@H]1[C@@H]2CCC[C@H](OC(C)=O)[C@H]1c1ccccc1C2.
What is the InChIKey of [(1R,9R,13S,14R)-14-acetyloxy-13-tricyclo[7.4.1.02,7]tetradeca-2,4,6-trienyl] acetate?
The InChIKey is PUKLKPAVUYOCSU-BZZMCLGOSA-N. The full InChI is InChI=1S/C18H22O4/c1-11(19)21-16-9-5-7-14-10-13-6-3-4-8-15(13)17(16)18(14)22-12(2)20/h3-4,6,8,14,16-18H,5,7,9-10H2,1-2H3/t14-,16+,17-,18-/m1/s1.
What are the key properties of [(1R,9R,13S,14R)-14-acetyloxy-13-tricyclo[7.4.1.02,7]tetradeca-2,4,6-trienyl] acetate?
[(1R,9R,13S,14R)-14-acetyloxy-13-tricyclo[7.4.1.02,7]tetradeca-2,4,6-trienyl] acetate has a molecular weight of 302.37 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,13S,14R)-14-acetyloxy-13-tricyclo[7.4.1.02,7]tetradeca-2,4,6-trienyl] acetate is sourced from PubChem (CID 10804321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).