[13-(2-phenylacetyl)oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 2-phenylacetate

C30H28O4 — CID 166987359

IUPAC[13-(2-phenylacetyl)oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)OC1C2CC(C1OC(=O)Cc1ccccc1)C1c3ccccc3CC21
InChIInChI=1S/C30H28O4/c31-26(15-19-9-3-1-4-10-19)33-29-24-18-25(28-22-14-8-7-13-21(22)17-23(24)28)30(29)34-27(32)16-20-11-5-2-6-12-20/h1-14,23-25,28-30H,15-18H2
InChIKeyBHIYPXULDLMBRA-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.90
Rot. Bonds6

About [13-(2-phenylacetyl)oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 2-phenylacetate

[13-(2-phenylacetyl)oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 2-phenylacetate (PubChem CID 166987359) has the molecular formula C30H28O4 and a molecular weight of 452.55 g/mol. Its IUPAC name is [13-(2-phenylacetyl)oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 2-phenylacetate.

Molecular Properties

Compound Name[13-(2-phenylacetyl)oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 2-phenylacetate
PubChem CID166987359
Molecular FormulaC30H28O4
Molecular Weight452.55 g/mol
Exact Mass452.20
IUPAC Name[13-(2-phenylacetyl)oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)OC1C2CC(C1OC(=O)Cc1ccccc1)C1c3ccccc3CC21
InChIInChI=1S/C30H28O4/c31-26(15-19-9-3-1-4-10-19)33-29-24-18-25(28-22-14-8-7-13-21(22)17-23(24)28)30(29)34-27(32)16-20-11-5-2-6-12-20/h1-14,23-25,28-30H,15-18H2
InChIKeyBHIYPXULDLMBRA-UHFFFAOYSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [13-(2-phenylacetyl)oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 2-phenylacetate?
The IUPAC name of [13-(2-phenylacetyl)oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 2-phenylacetate (CID 166987359) is [13-(2-phenylacetyl)oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 2-phenylacetate.
What is the SMILES notation for [13-(2-phenylacetyl)oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 2-phenylacetate?
The canonical SMILES for [13-(2-phenylacetyl)oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 2-phenylacetate is O=C(Cc1ccccc1)OC1C2CC(C1OC(=O)Cc1ccccc1)C1c3ccccc3CC21.
What is the InChIKey of [13-(2-phenylacetyl)oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 2-phenylacetate?
The InChIKey is BHIYPXULDLMBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O4/c31-26(15-19-9-3-1-4-10-19)33-29-24-18-25(28-22-14-8-7-13-21(22)17-23(24)28)30(29)34-27(32)16-20-11-5-2-6-12-20/h1-14,23-25,28-30H,15-18H2.
What are the key properties of [13-(2-phenylacetyl)oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 2-phenylacetate?
[13-(2-phenylacetyl)oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 2-phenylacetate has a molecular weight of 452.55 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [13-(2-phenylacetyl)oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 2-phenylacetate is sourced from PubChem (CID 166987359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).