[7-methyl-3-propan-2-yl-8-[2-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]ethyl]naphthalen-2-yl] acetate

C25H34O4 — CID 155535031

IUPAC[7-methyl-3-propan-2-yl-8-[2-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]ethyl]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1cc2c(CC[C@H]3OC(C)(C)OC3(C)C)c(C)ccc2cc1C(C)C
InChIInChI=1S/C25H34O4/c1-15(2)20-13-18-10-9-16(3)19(21(18)14-22(20)27-17(4)26)11-12-23-24(5,6)29-25(7,8)28-23/h9-10,13-15,23H,11-12H2,1-8H3/t23-/m1/s1
InChIKeyXQGDZPGHSJFNGE-HSZRJFAPSA-N
MW398.54 g/mol
LogP6.06
Rot. Bonds5

About [7-methyl-3-propan-2-yl-8-[2-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]ethyl]naphthalen-2-yl] acetate

[7-methyl-3-propan-2-yl-8-[2-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]ethyl]naphthalen-2-yl] acetate (PubChem CID 155535031) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is [7-methyl-3-propan-2-yl-8-[2-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]ethyl]naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[7-methyl-3-propan-2-yl-8-[2-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]ethyl]naphthalen-2-yl] acetate
PubChem CID155535031
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name[7-methyl-3-propan-2-yl-8-[2-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]ethyl]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1cc2c(CC[C@H]3OC(C)(C)OC3(C)C)c(C)ccc2cc1C(C)C
InChIInChI=1S/C25H34O4/c1-15(2)20-13-18-10-9-16(3)19(21(18)14-22(20)27-17(4)26)11-12-23-24(5,6)29-25(7,8)28-23/h9-10,13-15,23H,11-12H2,1-8H3/t23-/m1/s1
InChIKeyXQGDZPGHSJFNGE-HSZRJFAPSA-N
XLogP6.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [7-methyl-3-propan-2-yl-8-[2-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]ethyl]naphthalen-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-methyl-3-propan-2-yl-8-[2-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]ethyl]naphthalen-2-yl] acetate?
The IUPAC name of [7-methyl-3-propan-2-yl-8-[2-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]ethyl]naphthalen-2-yl] acetate (CID 155535031) is [7-methyl-3-propan-2-yl-8-[2-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]ethyl]naphthalen-2-yl] acetate.
What is the SMILES notation for [7-methyl-3-propan-2-yl-8-[2-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]ethyl]naphthalen-2-yl] acetate?
The canonical SMILES for [7-methyl-3-propan-2-yl-8-[2-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]ethyl]naphthalen-2-yl] acetate is CC(=O)Oc1cc2c(CC[C@H]3OC(C)(C)OC3(C)C)c(C)ccc2cc1C(C)C.
What is the InChIKey of [7-methyl-3-propan-2-yl-8-[2-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]ethyl]naphthalen-2-yl] acetate?
The InChIKey is XQGDZPGHSJFNGE-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H34O4/c1-15(2)20-13-18-10-9-16(3)19(21(18)14-22(20)27-17(4)26)11-12-23-24(5,6)29-25(7,8)28-23/h9-10,13-15,23H,11-12H2,1-8H3/t23-/m1/s1.
What are the key properties of [7-methyl-3-propan-2-yl-8-[2-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]ethyl]naphthalen-2-yl] acetate?
[7-methyl-3-propan-2-yl-8-[2-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]ethyl]naphthalen-2-yl] acetate has a molecular weight of 398.54 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-3-propan-2-yl-8-[2-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]ethyl]naphthalen-2-yl] acetate is sourced from PubChem (CID 155535031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).