hex-5-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About hex-5-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

hex-5-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23867042) has the molecular formula C32H38N2O6 and a molecular weight of 546.66 g/mol. Its IUPAC name is hex-5-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	hex-5-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23867042
Molecular Formula	C32H38N2O6
Molecular Weight	546.66 g/mol
Exact Mass	546.27
IUPAC Name	hex-5-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC[C@@]1(C)O3
InChI	InChI=1S/C32H38N2O6/c1-4-6-7-10-20-39-30(38)26-25-28(36)34(18-19-35)27(32(25)16-15-31(26,3)40-32)29(37)33(17-5-2)24-14-13-22-11-8-9-12-23(22)21-24/h4-5,8-9,11-14,21,25-27,35H,1-2,6-7,10,15-20H2,3H3/t25-,26-,27?,31+,32?/m0/s1
InChIKey	ZKZMKZARJVJHRW-OFFCGTLFSA-N
XLogP	4.02
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of hex-5-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of hex-5-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23867042) is hex-5-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for hex-5-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for hex-5-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC[C@@]1(C)O3.

What is the InChIKey of hex-5-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is ZKZMKZARJVJHRW-OFFCGTLFSA-N. The full InChI is InChI=1S/C32H38N2O6/c1-4-6-7-10-20-39-30(38)26-25-28(36)34(18-19-35)27(32(25)16-15-31(26,3)40-32)29(37)33(17-5-2)24-14-13-22-11-8-9-12-23(22)21-24/h4-5,8-9,11-14,21,25-27,35H,1-2,6-7,10,15-20H2,3H3/t25-,26-,27?,31+,32?/m0/s1.

What are the key properties of hex-5-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

hex-5-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 546.66 g/mol, XLogP of 4.02, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for hex-5-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23867042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).