benzyl N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]ethyl]phenyl]carbamate

C32H35NO5 — CID 59928487

About benzyl N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]ethyl]phenyl]carbamate

benzyl N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]ethyl]phenyl]carbamate (PubChem CID 59928487) has the molecular formula C32H35NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is benzyl N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]ethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]ethyl]phenyl]carbamate
• PubChem CID: 59928487
• Molecular Formula: C32H35NO5
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.25
• IUPAC Name: benzyl N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]ethyl]phenyl]carbamate
• SMILES: CCCC1(CCc2ccccc2)CC(O)=C(C(C)c2cccc(NC(=O)OCc3ccccc3)c2)C(=O)O1
• InChI: InChI=1S/C32H35NO5/c1-3-18-32(19-17-24-11-6-4-7-12-24)21-28(34)29(30(35)38-32)23(2)26-15-10-16-27(20-26)33-31(36)37-22-25-13-8-5-9-14-25/h4-16,20,23,34H,3,17-19,21-22H2,1-2H3,(H,33,36)
• InChIKey: KICZHSVPRLRUCY-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]ethyl]phenyl]carbamate?

The IUPAC name of benzyl N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]ethyl]phenyl]carbamate (CID 59928487) is benzyl N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]ethyl]phenyl]carbamate.

What is the SMILES notation for benzyl N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]ethyl]phenyl]carbamate?

The canonical SMILES for benzyl N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]ethyl]phenyl]carbamate is CCCC1(CCc2ccccc2)CC(O)=C(C(C)c2cccc(NC(=O)OCc3ccccc3)c2)C(=O)O1.

What is the InChIKey of benzyl N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]ethyl]phenyl]carbamate?

The InChIKey is KICZHSVPRLRUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO5/c1-3-18-32(19-17-24-11-6-4-7-12-24)21-28(34)29(30(35)38-32)23(2)26-15-10-16-27(20-26)33-31(36)37-22-25-13-8-5-9-14-25/h4-16,20,23,34H,3,17-19,21-22H2,1-2H3,(H,33,36).

What are the key properties of benzyl N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]ethyl]phenyl]carbamate?

benzyl N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]ethyl]phenyl]carbamate has a molecular weight of 513.63 g/mol, XLogP of 7.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]ethyl]phenyl]carbamate is sourced from PubChem (CID 59928487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).