[(S)-[1-[2-[(S)-acetyloxy(cyclopenta-2,4-dien-1-yl)methyl]naphthalen-1-yl]naphthalen-2-yl]-cyclopenta-2,4-dien-1-ylmethyl] acetate

C36H30O4 — CID 102085949

IUPAC[(S)-[1-[2-[(S)-acetyloxy(cyclopenta-2,4-dien-1-yl)methyl]naphthalen-1-yl]naphthalen-2-yl]-cyclopenta-2,4-dien-1-ylmethyl] acetate
SMILESCC(=O)O[C@H](c1ccc2ccccc2c1-c1c([C@@H](OC(C)=O)C2C=CC=C2)ccc2ccccc12)C1C=CC=C1
InChIInChI=1S/C36H30O4/c1-23(37)39-35(27-13-3-4-14-27)31-21-19-25-11-7-9-17-29(25)33(31)34-30-18-10-8-12-26(30)20-22-32(34)36(40-24(2)38)28-15-5-6-16-28/h3-22,27-28,35-36H,1-2H3/t35-,36-/m0/s1
InChIKeyTWJPWRWAZSJMOT-ZPGRZCPFSA-N
MW526.63 g/mol
LogP8.35
Rot. Bonds7

About [(S)-[1-[2-[(S)-acetyloxy(cyclopenta-2,4-dien-1-yl)methyl]naphthalen-1-yl]naphthalen-2-yl]-cyclopenta-2,4-dien-1-ylmethyl] acetate

[(S)-[1-[2-[(S)-acetyloxy(cyclopenta-2,4-dien-1-yl)methyl]naphthalen-1-yl]naphthalen-2-yl]-cyclopenta-2,4-dien-1-ylmethyl] acetate (PubChem CID 102085949) has the molecular formula C36H30O4 and a molecular weight of 526.63 g/mol. Its IUPAC name is [(S)-[1-[2-[(S)-acetyloxy(cyclopenta-2,4-dien-1-yl)methyl]naphthalen-1-yl]naphthalen-2-yl]-cyclopenta-2,4-dien-1-ylmethyl] acetate.

Molecular Properties

Compound Name[(S)-[1-[2-[(S)-acetyloxy(cyclopenta-2,4-dien-1-yl)methyl]naphthalen-1-yl]naphthalen-2-yl]-cyclopenta-2,4-dien-1-ylmethyl] acetate
PubChem CID102085949
Molecular FormulaC36H30O4
Molecular Weight526.63 g/mol
Exact Mass526.21
IUPAC Name[(S)-[1-[2-[(S)-acetyloxy(cyclopenta-2,4-dien-1-yl)methyl]naphthalen-1-yl]naphthalen-2-yl]-cyclopenta-2,4-dien-1-ylmethyl] acetate
SMILESCC(=O)O[C@H](c1ccc2ccccc2c1-c1c([C@@H](OC(C)=O)C2C=CC=C2)ccc2ccccc12)C1C=CC=C1
InChIInChI=1S/C36H30O4/c1-23(37)39-35(27-13-3-4-14-27)31-21-19-25-11-7-9-17-29(25)33(31)34-30-18-10-8-12-26(30)20-22-32(34)36(40-24(2)38)28-15-5-6-16-28/h3-22,27-28,35-36H,1-2H3/t35-,36-/m0/s1
InChIKeyTWJPWRWAZSJMOT-ZPGRZCPFSA-N
XLogP8.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(S)-[1-[2-[(S)-acetyloxy(cyclopenta-2,4-dien-1-yl)methyl]naphthalen-1-yl]naphthalen-2-yl]-cyclopenta-2,4-dien-1-ylmethyl] 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 [(S)-[1-[2-[(S)-acetyloxy(cyclopenta-2,4-dien-1-yl)methyl]naphthalen-1-yl]naphthalen-2-yl]-cyclopenta-2,4-dien-1-ylmethyl] acetate?
The IUPAC name of [(S)-[1-[2-[(S)-acetyloxy(cyclopenta-2,4-dien-1-yl)methyl]naphthalen-1-yl]naphthalen-2-yl]-cyclopenta-2,4-dien-1-ylmethyl] acetate (CID 102085949) is [(S)-[1-[2-[(S)-acetyloxy(cyclopenta-2,4-dien-1-yl)methyl]naphthalen-1-yl]naphthalen-2-yl]-cyclopenta-2,4-dien-1-ylmethyl] acetate.
What is the SMILES notation for [(S)-[1-[2-[(S)-acetyloxy(cyclopenta-2,4-dien-1-yl)methyl]naphthalen-1-yl]naphthalen-2-yl]-cyclopenta-2,4-dien-1-ylmethyl] acetate?
The canonical SMILES for [(S)-[1-[2-[(S)-acetyloxy(cyclopenta-2,4-dien-1-yl)methyl]naphthalen-1-yl]naphthalen-2-yl]-cyclopenta-2,4-dien-1-ylmethyl] acetate is CC(=O)O[C@H](c1ccc2ccccc2c1-c1c([C@@H](OC(C)=O)C2C=CC=C2)ccc2ccccc12)C1C=CC=C1.
What is the InChIKey of [(S)-[1-[2-[(S)-acetyloxy(cyclopenta-2,4-dien-1-yl)methyl]naphthalen-1-yl]naphthalen-2-yl]-cyclopenta-2,4-dien-1-ylmethyl] acetate?
The InChIKey is TWJPWRWAZSJMOT-ZPGRZCPFSA-N. The full InChI is InChI=1S/C36H30O4/c1-23(37)39-35(27-13-3-4-14-27)31-21-19-25-11-7-9-17-29(25)33(31)34-30-18-10-8-12-26(30)20-22-32(34)36(40-24(2)38)28-15-5-6-16-28/h3-22,27-28,35-36H,1-2H3/t35-,36-/m0/s1.
What are the key properties of [(S)-[1-[2-[(S)-acetyloxy(cyclopenta-2,4-dien-1-yl)methyl]naphthalen-1-yl]naphthalen-2-yl]-cyclopenta-2,4-dien-1-ylmethyl] acetate?
[(S)-[1-[2-[(S)-acetyloxy(cyclopenta-2,4-dien-1-yl)methyl]naphthalen-1-yl]naphthalen-2-yl]-cyclopenta-2,4-dien-1-ylmethyl] acetate has a molecular weight of 526.63 g/mol, XLogP of 8.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[1-[2-[(S)-acetyloxy(cyclopenta-2,4-dien-1-yl)methyl]naphthalen-1-yl]naphthalen-2-yl]-cyclopenta-2,4-dien-1-ylmethyl] acetate is sourced from PubChem (CID 102085949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).