cyclopentyl (2R,3R,4S)-3-methyl-4-naphthalen-2-yl-3'-phenylspiro[3,4-dihydropyran-2,1'-isochromene]-6-carboxylate

C36H32O4 — CID 138963768

IUPACcyclopentyl (2R,3R,4S)-3-methyl-4-naphthalen-2-yl-3'-phenylspiro[3,4-dihydropyran-2,1'-isochromene]-6-carboxylate
SMILESC[C@@H]1[C@@H](c2ccc3ccccc3c2)C=C(C(=O)OC2CCCC2)O[C@]12OC(c1ccccc1)=Cc1ccccc12
InChIInChI=1S/C36H32O4/c1-24-31(28-20-19-25-11-5-6-14-27(25)21-28)23-34(35(37)38-30-16-8-9-17-30)40-36(24)32-18-10-7-15-29(32)22-33(39-36)26-12-3-2-4-13-26/h2-7,10-15,18-24,30-31H,8-9,16-17H2,1H3/t24-,31+,36-/m1/s1
InChIKeyIKQWJMZYXYNEQE-IANDTJPWSA-N
MW528.65 g/mol
LogP8.34
Rot. Bonds4

About cyclopentyl (2R,3R,4S)-3-methyl-4-naphthalen-2-yl-3'-phenylspiro[3,4-dihydropyran-2,1'-isochromene]-6-carboxylate

cyclopentyl (2R,3R,4S)-3-methyl-4-naphthalen-2-yl-3'-phenylspiro[3,4-dihydropyran-2,1'-isochromene]-6-carboxylate (PubChem CID 138963768) has the molecular formula C36H32O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is cyclopentyl (2R,3R,4S)-3-methyl-4-naphthalen-2-yl-3'-phenylspiro[3,4-dihydropyran-2,1'-isochromene]-6-carboxylate.

Molecular Properties

Compound Namecyclopentyl (2R,3R,4S)-3-methyl-4-naphthalen-2-yl-3'-phenylspiro[3,4-dihydropyran-2,1'-isochromene]-6-carboxylate
PubChem CID138963768
Molecular FormulaC36H32O4
Molecular Weight528.65 g/mol
Exact Mass528.23
IUPAC Namecyclopentyl (2R,3R,4S)-3-methyl-4-naphthalen-2-yl-3'-phenylspiro[3,4-dihydropyran-2,1'-isochromene]-6-carboxylate
SMILESC[C@@H]1[C@@H](c2ccc3ccccc3c2)C=C(C(=O)OC2CCCC2)O[C@]12OC(c1ccccc1)=Cc1ccccc12
InChIInChI=1S/C36H32O4/c1-24-31(28-20-19-25-11-5-6-14-27(25)21-28)23-34(35(37)38-30-16-8-9-17-30)40-36(24)32-18-10-7-15-29(32)22-33(39-36)26-12-3-2-4-13-26/h2-7,10-15,18-24,30-31H,8-9,16-17H2,1H3/t24-,31+,36-/m1/s1
InChIKeyIKQWJMZYXYNEQE-IANDTJPWSA-N
XLogP8.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2R,3R,4S)-3-methyl-4-naphthalen-2-yl-3'-phenylspiro[3,4-dihydropyran-2,1'-isochromene]-6-carboxylate?
The IUPAC name of cyclopentyl (2R,3R,4S)-3-methyl-4-naphthalen-2-yl-3'-phenylspiro[3,4-dihydropyran-2,1'-isochromene]-6-carboxylate (CID 138963768) is cyclopentyl (2R,3R,4S)-3-methyl-4-naphthalen-2-yl-3'-phenylspiro[3,4-dihydropyran-2,1'-isochromene]-6-carboxylate.
What is the SMILES notation for cyclopentyl (2R,3R,4S)-3-methyl-4-naphthalen-2-yl-3'-phenylspiro[3,4-dihydropyran-2,1'-isochromene]-6-carboxylate?
The canonical SMILES for cyclopentyl (2R,3R,4S)-3-methyl-4-naphthalen-2-yl-3'-phenylspiro[3,4-dihydropyran-2,1'-isochromene]-6-carboxylate is C[C@@H]1[C@@H](c2ccc3ccccc3c2)C=C(C(=O)OC2CCCC2)O[C@]12OC(c1ccccc1)=Cc1ccccc12.
What is the InChIKey of cyclopentyl (2R,3R,4S)-3-methyl-4-naphthalen-2-yl-3'-phenylspiro[3,4-dihydropyran-2,1'-isochromene]-6-carboxylate?
The InChIKey is IKQWJMZYXYNEQE-IANDTJPWSA-N. The full InChI is InChI=1S/C36H32O4/c1-24-31(28-20-19-25-11-5-6-14-27(25)21-28)23-34(35(37)38-30-16-8-9-17-30)40-36(24)32-18-10-7-15-29(32)22-33(39-36)26-12-3-2-4-13-26/h2-7,10-15,18-24,30-31H,8-9,16-17H2,1H3/t24-,31+,36-/m1/s1.
What are the key properties of cyclopentyl (2R,3R,4S)-3-methyl-4-naphthalen-2-yl-3'-phenylspiro[3,4-dihydropyran-2,1'-isochromene]-6-carboxylate?
cyclopentyl (2R,3R,4S)-3-methyl-4-naphthalen-2-yl-3'-phenylspiro[3,4-dihydropyran-2,1'-isochromene]-6-carboxylate has a molecular weight of 528.65 g/mol, XLogP of 8.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2R,3R,4S)-3-methyl-4-naphthalen-2-yl-3'-phenylspiro[3,4-dihydropyran-2,1'-isochromene]-6-carboxylate is sourced from PubChem (CID 138963768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).