[1-(9-methyl-3-oxo-12-propan-2-yl-6,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl)-4-phenylbutan-2-yl] acetate

C27H34O5 — CID 163153842

IUPAC[1-(9-methyl-3-oxo-12-propan-2-yl-6,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl)-4-phenylbutan-2-yl] acetate
SMILESCC(=O)OC(CCc1ccccc1)Cc1cc(=O)c2c(o1)OC1(C)CCC(C(C)C)C2C1
InChIInChI=1S/C27H34O5/c1-17(2)22-12-13-27(4)16-23(22)25-24(29)15-21(31-26(25)32-27)14-20(30-18(3)28)11-10-19-8-6-5-7-9-19/h5-9,15,17,20,22-23H,10-14,16H2,1-4H3
InChIKeyOJEWBDGRZCBGSO-UHFFFAOYSA-N
MW438.56 g/mol
LogP5.44
Rot. Bonds7

About [1-(9-methyl-3-oxo-12-propan-2-yl-6,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl)-4-phenylbutan-2-yl] acetate

[1-(9-methyl-3-oxo-12-propan-2-yl-6,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl)-4-phenylbutan-2-yl] acetate (PubChem CID 163153842) has the molecular formula C27H34O5 and a molecular weight of 438.56 g/mol. Its IUPAC name is [1-(9-methyl-3-oxo-12-propan-2-yl-6,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl)-4-phenylbutan-2-yl] acetate.

Molecular Properties

Compound Name[1-(9-methyl-3-oxo-12-propan-2-yl-6,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl)-4-phenylbutan-2-yl] acetate
PubChem CID163153842
Molecular FormulaC27H34O5
Molecular Weight438.56 g/mol
Exact Mass438.24
IUPAC Name[1-(9-methyl-3-oxo-12-propan-2-yl-6,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl)-4-phenylbutan-2-yl] acetate
SMILESCC(=O)OC(CCc1ccccc1)Cc1cc(=O)c2c(o1)OC1(C)CCC(C(C)C)C2C1
InChIInChI=1S/C27H34O5/c1-17(2)22-12-13-27(4)16-23(22)25-24(29)15-21(31-26(25)32-27)14-20(30-18(3)28)11-10-19-8-6-5-7-9-19/h5-9,15,17,20,22-23H,10-14,16H2,1-4H3
InChIKeyOJEWBDGRZCBGSO-UHFFFAOYSA-N
XLogP5.44
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(9-methyl-3-oxo-12-propan-2-yl-6,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl)-4-phenylbutan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(9-methyl-3-oxo-12-propan-2-yl-6,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl)-4-phenylbutan-2-yl] acetate?
The IUPAC name of [1-(9-methyl-3-oxo-12-propan-2-yl-6,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl)-4-phenylbutan-2-yl] acetate (CID 163153842) is [1-(9-methyl-3-oxo-12-propan-2-yl-6,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl)-4-phenylbutan-2-yl] acetate.
What is the SMILES notation for [1-(9-methyl-3-oxo-12-propan-2-yl-6,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl)-4-phenylbutan-2-yl] acetate?
The canonical SMILES for [1-(9-methyl-3-oxo-12-propan-2-yl-6,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl)-4-phenylbutan-2-yl] acetate is CC(=O)OC(CCc1ccccc1)Cc1cc(=O)c2c(o1)OC1(C)CCC(C(C)C)C2C1.
What is the InChIKey of [1-(9-methyl-3-oxo-12-propan-2-yl-6,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl)-4-phenylbutan-2-yl] acetate?
The InChIKey is OJEWBDGRZCBGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O5/c1-17(2)22-12-13-27(4)16-23(22)25-24(29)15-21(31-26(25)32-27)14-20(30-18(3)28)11-10-19-8-6-5-7-9-19/h5-9,15,17,20,22-23H,10-14,16H2,1-4H3.
What are the key properties of [1-(9-methyl-3-oxo-12-propan-2-yl-6,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl)-4-phenylbutan-2-yl] acetate?
[1-(9-methyl-3-oxo-12-propan-2-yl-6,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl)-4-phenylbutan-2-yl] acetate has a molecular weight of 438.56 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(9-methyl-3-oxo-12-propan-2-yl-6,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl)-4-phenylbutan-2-yl] acetate is sourced from PubChem (CID 163153842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).